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Azoles

Organic compounds that consist of five-membered heterocyclic molecules containing a nitrogen atom and at least one other non-carbon atom as part of the ring.
Imidazoles (436)
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Triazoles (192)
Isoxazoles (95)
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1

2,5-Dimethyl-1,3-oxazole-4-carboxylic acid, 97%, Thermo Scientific™

CAS: 23000-14-8 Molecular Formula: C6H7NO3 Molecular Weight (g/mol): 141.126 MDL Number: MFCD03011595 InChI Key: LHGRUGVXZLHYKE-UHFFFAOYSA-N Synonym: 2,5-dimethyloxazole-4-carboxylic acid,dimethyl-1,3-oxazole-4-carboxylic acid,4-oxazolecarboxylic acid, 2,5-dimethyl,2,5-dimethyl-1,3-oxazole-4-carboxylicacid,4-carboxy-2,5-dimethyl-1,3-oxazole,2,5-dimethyl-oxazole-4-carboxylic acid,2.5-dimethyl-1,3-oxazole-4-carboxylic acid PubChem CID: 2795465 IUPAC Name: 2,5-dimethyl-1,3-oxazole-4-carboxylic acid SMILES: CC1=C(N=C(O1)C)C(=O)O

PubChem CID 2795465
CAS 23000-14-8
Molecular Weight (g/mol) 141.126
MDL Number MFCD03011595
SMILES CC1=C(N=C(O1)C)C(=O)O
Synonym 2,5-dimethyloxazole-4-carboxylic acid,dimethyl-1,3-oxazole-4-carboxylic acid,4-oxazolecarboxylic acid, 2,5-dimethyl,2,5-dimethyl-1,3-oxazole-4-carboxylicacid,4-carboxy-2,5-dimethyl-1,3-oxazole,2,5-dimethyl-oxazole-4-carboxylic acid,2.5-dimethyl-1,3-oxazole-4-carboxylic acid
IUPAC Name 2,5-dimethyl-1,3-oxazole-4-carboxylic acid
InChI Key LHGRUGVXZLHYKE-UHFFFAOYSA-N
Molecular Formula C6H7NO3
2

5-(Bromomethyl)-1-methyl-1H-1,2,3-benzotriazole, 90+%, Thermo Scientific™

CAS: 499770-76-2 Molecular Formula: C8H8BrN3 Molecular Weight (g/mol): 226.077 InChI Key: OSUZHHPMRAIJDY-UHFFFAOYSA-N Synonym: 5-bromomethyl-1-methyl-1h-benzo d 1,2,3 triazole,5-bromomethyl-1-methyl-1h-1,2,3-benzotriazole,5-bromomethyl-1-methylbenzotriazole,5-bromomethyl-1-methyl-benzotriazole,1h-benzotriazole, 5-bromomethyl-1-methyl,5-bromomethyl-1-methyl-1,2,3-benzotriazole,5-bromomethyl-1-methyl-1h-benzotriazole PubChem CID: 2795418 IUPAC Name: 5-(bromomethyl)-1-methylbenzotriazole SMILES: CN1C2=C(C=C(C=C2)CBr)N=N1

PubChem CID 2795418
CAS 499770-76-2
Molecular Weight (g/mol) 226.077
SMILES CN1C2=C(C=C(C=C2)CBr)N=N1
Synonym 5-bromomethyl-1-methyl-1h-benzo d 1,2,3 triazole,5-bromomethyl-1-methyl-1h-1,2,3-benzotriazole,5-bromomethyl-1-methylbenzotriazole,5-bromomethyl-1-methyl-benzotriazole,1h-benzotriazole, 5-bromomethyl-1-methyl,5-bromomethyl-1-methyl-1,2,3-benzotriazole,5-bromomethyl-1-methyl-1h-benzotriazole
IUPAC Name 5-(bromomethyl)-1-methylbenzotriazole
InChI Key OSUZHHPMRAIJDY-UHFFFAOYSA-N
Molecular Formula C8H8BrN3
3

4-(Bromomethyl)-5-methyl-3-phenylisoxazole, 97%, Thermo Scientific™

CAS: 180597-83-5 Molecular Formula: C11H10BrNO Molecular Weight (g/mol): 252.11 MDL Number: MFCD02677680 InChI Key: UICMWXWMCOJBIQ-UHFFFAOYSA-N PubChem CID: 2776147 IUPAC Name: 4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole SMILES: CC1=C(CBr)C(=NO1)C1=CC=CC=C1

PubChem CID 2776147
CAS 180597-83-5
Molecular Weight (g/mol) 252.11
MDL Number MFCD02677680
SMILES CC1=C(CBr)C(=NO1)C1=CC=CC=C1
IUPAC Name 4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole
InChI Key UICMWXWMCOJBIQ-UHFFFAOYSA-N
Molecular Formula C11H10BrNO
4
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4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole, 99+%, Thermo Scientific Chemicals

CAS: 1750-12-5 Molecular Formula: C2H6N6S Molecular Weight (g/mol): 146.172 MDL Number: MFCD00003098 InChI Key: RDIMQHBOTMWMJA-UHFFFAOYSA-N Synonym: 4-amino-3-hydrazino-5-mercapto-1,2,4-triazole,purpald,4-amino-3-hydrazino-1,2,4-triazol-5-thiol,1,2,4-triazolidin-3-one, 4-amino-5-thioxo-, hydrazone,purpald r,4-amino-5-hydrazino-1,2,4-triazole-3-thiol,1,2,4-triazolidin-3-one, 4-amino-5-thioxo-, 3-hydrazone,4-amino-5-hydrazinyl-4h-1,2,4-triazole-3-thiol,3h-1,2,4-triazole-3-thione, 4-amino-5-hydrazinyl-2,4-dihydro,4-amino-5-hydrazinyl-1,2,4-triazole-3-thiol PubChem CID: 2723946 IUPAC Name: 4-amino-3-hydrazinyl-1H-1,2,4-triazole-5-thione SMILES: C1(=S)NN=C(N1N)NN

PubChem CID 2723946
CAS 1750-12-5
Molecular Weight (g/mol) 146.172
MDL Number MFCD00003098
SMILES C1(=S)NN=C(N1N)NN
Synonym 4-amino-3-hydrazino-5-mercapto-1,2,4-triazole,purpald,4-amino-3-hydrazino-1,2,4-triazol-5-thiol,1,2,4-triazolidin-3-one, 4-amino-5-thioxo-, hydrazone,purpald r,4-amino-5-hydrazino-1,2,4-triazole-3-thiol,1,2,4-triazolidin-3-one, 4-amino-5-thioxo-, 3-hydrazone,4-amino-5-hydrazinyl-4h-1,2,4-triazole-3-thiol,3h-1,2,4-triazole-3-thione, 4-amino-5-hydrazinyl-2,4-dihydro,4-amino-5-hydrazinyl-1,2,4-triazole-3-thiol
IUPAC Name 4-amino-3-hydrazinyl-1H-1,2,4-triazole-5-thione
InChI Key RDIMQHBOTMWMJA-UHFFFAOYSA-N
Molecular Formula C2H6N6S
5

(4-Methyl-2-phenyl-1,3-thiazol-5-yl)methanol, 97%, Thermo Scientific™

CAS: 61291-91-6 Molecular Formula: C11H11NOS Molecular Weight (g/mol): 205.275 MDL Number: MFCD01928782 InChI Key: JSIPFWSPCWZJIU-UHFFFAOYSA-N Synonym: 4-methyl-2-phenyl-1,3-thiazol-5-yl methanol,4-methyl-2-phenylthiazol-5-yl methanol,4-methyl-2-phenyl-thiazol-5-yl-methanol,4-methyl-2-phenyl-1,3-thiazol-5-yl methan-1-ol,4-methyl-2-phenyl-5-thiazolemethanol,5-hydroxymethyl-4-methyl-2-phenylthiazole PubChem CID: 736541 IUPAC Name: (4-methyl-2-phenyl-1,3-thiazol-5-yl)methanol SMILES: CC1=C(SC(=N1)C2=CC=CC=C2)CO

PubChem CID 736541
CAS 61291-91-6
Molecular Weight (g/mol) 205.275
MDL Number MFCD01928782
SMILES CC1=C(SC(=N1)C2=CC=CC=C2)CO
Synonym 4-methyl-2-phenyl-1,3-thiazol-5-yl methanol,4-methyl-2-phenylthiazol-5-yl methanol,4-methyl-2-phenyl-thiazol-5-yl-methanol,4-methyl-2-phenyl-1,3-thiazol-5-yl methan-1-ol,4-methyl-2-phenyl-5-thiazolemethanol,5-hydroxymethyl-4-methyl-2-phenylthiazole
IUPAC Name (4-methyl-2-phenyl-1,3-thiazol-5-yl)methanol
InChI Key JSIPFWSPCWZJIU-UHFFFAOYSA-N
Molecular Formula C11H11NOS
6

3-(Bromomethyl)-5-methylisoxazole, 97%, Thermo Scientific™

CAS: 130628-75-0 Molecular Formula: C5H6BrNO Molecular Weight (g/mol): 176.01 MDL Number: MFCD02677720 InChI Key: ASGJFGPILHALRC-UHFFFAOYSA-N Synonym: 3-bromomethyl-5-methylisoxazole,3-bromomethyl-5-methyl-1,2-oxazole,3-bromomethyl-5-methyl-isoxazole,isoxazole,3-bromomethyl-5-methyl,zlchem 1313,acmc-1ca86,3-bromomethyl-5-methylisoxazol,5-brimomethyl-3-methylisoxazle PubChem CID: 2776304 IUPAC Name: 3-(bromomethyl)-5-methyl-1,2-oxazole SMILES: CC1=CC(CBr)=NO1

PubChem CID 2776304
CAS 130628-75-0
Molecular Weight (g/mol) 176.01
MDL Number MFCD02677720
SMILES CC1=CC(CBr)=NO1
Synonym 3-bromomethyl-5-methylisoxazole,3-bromomethyl-5-methyl-1,2-oxazole,3-bromomethyl-5-methyl-isoxazole,isoxazole,3-bromomethyl-5-methyl,zlchem 1313,acmc-1ca86,3-bromomethyl-5-methylisoxazol,5-brimomethyl-3-methylisoxazle
IUPAC Name 3-(bromomethyl)-5-methyl-1,2-oxazole
InChI Key ASGJFGPILHALRC-UHFFFAOYSA-N
Molecular Formula C5H6BrNO
7

1-Allyl-3-methylimidazolium Chloride 98.0+%, TCI America™

CAS: 65039-10-3 Molecular Formula: C7H11ClN2 Molecular Weight (g/mol): 158.629 MDL Number: MFCD07784450 InChI Key: QVRCRKLLQYOIKY-UHFFFAOYSA-M Synonym: 1-allyl-3-methylimidazolium chloride,1-allyl-3-methyl-1h-imidazol-3-ium chloride,1-methyl-3-prop-2-en-1-yl imidazol-1-ium chloride,amim-cl,1-allyl-3-methylimidazoliumchloride,dsstox_cid_27904,dsstox_rid_82657,dsstox_gsid_47928,1-methyl-3-allylimidazolium chloride,1-allyl-3-methyl-3-imidazolium chloride PubChem CID: 11321106 IUPAC Name: 1-methyl-3-prop-2-enylimidazol-1-ium;chloride SMILES: C[N+]1=CN(C=C1)CC=C.[Cl-]

PubChem CID 11321106
CAS 65039-10-3
Molecular Weight (g/mol) 158.629
MDL Number MFCD07784450
SMILES C[N+]1=CN(C=C1)CC=C.[Cl-]
Synonym 1-allyl-3-methylimidazolium chloride,1-allyl-3-methyl-1h-imidazol-3-ium chloride,1-methyl-3-prop-2-en-1-yl imidazol-1-ium chloride,amim-cl,1-allyl-3-methylimidazoliumchloride,dsstox_cid_27904,dsstox_rid_82657,dsstox_gsid_47928,1-methyl-3-allylimidazolium chloride,1-allyl-3-methyl-3-imidazolium chloride
IUPAC Name 1-methyl-3-prop-2-enylimidazol-1-ium;chloride
InChI Key QVRCRKLLQYOIKY-UHFFFAOYSA-M
Molecular Formula C7H11ClN2
8

Ornidazole, 99%

CAS: 16773-42-5 Molecular Formula: C7H10ClN3O3 Molecular Weight (g/mol): 219.625 MDL Number: MFCD00057960 InChI Key: IPWKIXLWTCNBKN-UHFFFAOYSA-N Synonym: ornidazole,madelen,tiberal,ornidazolum,1-3-chloro-2-hydroxypropyl-2-methyl-5-nitroimidazole,ornidazol,1-chloro-3-2-methyl-5-nitro-1h-imidazol-1-yl propan-2-ol,1-chloro-3-2-methyl-5-nitro-1h-imidazol-1-yl-2-propanol,ornidal,1-2-hydroxy-3-chloropropyl-2-methyl-5-nitroimidazole PubChem CID: 28061 ChEBI: CHEBI:75176 IUPAC Name: 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol SMILES: CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]

PubChem CID 28061
CAS 16773-42-5
Molecular Weight (g/mol) 219.625
ChEBI CHEBI:75176
MDL Number MFCD00057960
SMILES CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]
Synonym ornidazole,madelen,tiberal,ornidazolum,1-3-chloro-2-hydroxypropyl-2-methyl-5-nitroimidazole,ornidazol,1-chloro-3-2-methyl-5-nitro-1h-imidazol-1-yl propan-2-ol,1-chloro-3-2-methyl-5-nitro-1h-imidazol-1-yl-2-propanol,ornidal,1-2-hydroxy-3-chloropropyl-2-methyl-5-nitroimidazole
IUPAC Name 1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
InChI Key IPWKIXLWTCNBKN-UHFFFAOYSA-N
Molecular Formula C7H10ClN3O3
9
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Ethyl 3-methyl-2-thionoimidazoline-1-carboxylate, 97%

CAS: 22232-54-8 Molecular Formula: C7H10N2O2S Molecular Weight (g/mol): 186.229 MDL Number: MFCD00027421 InChI Key: CFOYWRHIYXMDOT-UHFFFAOYSA-N Synonym: carbimazole,athyromazole,carbimazol,carbethoxymethimazole,neomercazole,carbinazole,neo-thyreostat,basolest,carbimazolum,thyrostat PubChem CID: 31072 ChEBI: CHEBI:617099 IUPAC Name: ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate SMILES: CCOC(=O)N1C=CN(C1=S)C

PubChem CID 31072
CAS 22232-54-8
Molecular Weight (g/mol) 186.229
ChEBI CHEBI:617099
MDL Number MFCD00027421
SMILES CCOC(=O)N1C=CN(C1=S)C
Synonym carbimazole,athyromazole,carbimazol,carbethoxymethimazole,neomercazole,carbinazole,neo-thyreostat,basolest,carbimazolum,thyrostat
IUPAC Name ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate
InChI Key CFOYWRHIYXMDOT-UHFFFAOYSA-N
Molecular Formula C7H10N2O2S
11
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1-Allyl-3-methylimidazolium chloride, 98%

CAS: 65039-10-3 Molecular Formula: C7H11ClN2 Molecular Weight (g/mol): 158.629 MDL Number: MFCD07784450 InChI Key: QVRCRKLLQYOIKY-UHFFFAOYSA-M Synonym: 1-allyl-3-methylimidazolium chloride,1-allyl-3-methyl-1h-imidazol-3-ium chloride,1-methyl-3-prop-2-en-1-yl imidazol-1-ium chloride,amim-cl,1-allyl-3-methylimidazoliumchloride,dsstox_cid_27904,dsstox_rid_82657,dsstox_gsid_47928,1-methyl-3-allylimidazolium chloride,1-allyl-3-methyl-3-imidazolium chloride PubChem CID: 11321106 IUPAC Name: 1-methyl-3-prop-2-enylimidazol-1-ium;chloride SMILES: C[N+]1=CN(C=C1)CC=C.[Cl-]

PubChem CID 11321106
CAS 65039-10-3
Molecular Weight (g/mol) 158.629
MDL Number MFCD07784450
SMILES C[N+]1=CN(C=C1)CC=C.[Cl-]
Synonym 1-allyl-3-methylimidazolium chloride,1-allyl-3-methyl-1h-imidazol-3-ium chloride,1-methyl-3-prop-2-en-1-yl imidazol-1-ium chloride,amim-cl,1-allyl-3-methylimidazoliumchloride,dsstox_cid_27904,dsstox_rid_82657,dsstox_gsid_47928,1-methyl-3-allylimidazolium chloride,1-allyl-3-methyl-3-imidazolium chloride
IUPAC Name 1-methyl-3-prop-2-enylimidazol-1-ium;chloride
InChI Key QVRCRKLLQYOIKY-UHFFFAOYSA-M
Molecular Formula C7H11ClN2
12
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1-n-Butyl-2,3-dimethylimidazolium tetrafluoroborate, 99%

CAS: 402846-78-0 Molecular Formula: C9H17BF4N2 Molecular Weight (g/mol): 240.05 MDL Number: MFCD03427618 InChI Key: VCAIYEJBOWHUGP-UHFFFAOYSA-N Synonym: 1-butyl-2,3-dimethylimidazolium tetrafluoroborate,1-n-butyl-2,3-dimethylimidazolium tetrafluoroborate,1-butyl-2,3-dimethylimidazol-1-ium tetrafluoroborate,3-butyl-1,2-dimethylimidazol-1-ium tetrafluoroborate,bdmim bf4,acmc-209jcq,dsstox_cid_27885,dsstox_rid_82638,dsstox_gsid_47909,ksc235m3b PubChem CID: 2734244 IUPAC Name: 1-butyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate SMILES: F[B-](F)(F)F.CCCCN1C=C[N+](C)=C1C

PubChem CID 2734244
CAS 402846-78-0
Molecular Weight (g/mol) 240.05
MDL Number MFCD03427618
SMILES F[B-](F)(F)F.CCCCN1C=C[N+](C)=C1C
Synonym 1-butyl-2,3-dimethylimidazolium tetrafluoroborate,1-n-butyl-2,3-dimethylimidazolium tetrafluoroborate,1-butyl-2,3-dimethylimidazol-1-ium tetrafluoroborate,3-butyl-1,2-dimethylimidazol-1-ium tetrafluoroborate,bdmim bf4,acmc-209jcq,dsstox_cid_27885,dsstox_rid_82638,dsstox_gsid_47909,ksc235m3b
IUPAC Name 1-butyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate
InChI Key VCAIYEJBOWHUGP-UHFFFAOYSA-N
Molecular Formula C9H17BF4N2
13
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1-n-Hexyl-3-methylimidazolium chloride, 98%

CAS: 171058-17-6 Molecular Formula: C10H19N2 Molecular Weight (g/mol): 167.28 MDL Number: MFCD03093289 InChI Key: RVEJOWGVUQQIIZ-UHFFFAOYSA-N Synonym: 1-hexyl-3-methylimidazolium chloride,hmimcl,1-hexyl-3-methyl-1h-imidazol-3-ium chloride,1-hexyl-3-methylimidazol-3-ium chloride,hmim cl,acmc-209e2c,dsstox_cid_27924,dsstox_rid_82677,dsstox_gsid_47948,ksc491c7f PubChem CID: 2734163 ChEBI: CHEBI:61340 IUPAC Name: 1-hexyl-3-methylimidazol-3-ium;chloride SMILES: CCCCCC[N+]1=CN(C)C=C1

PubChem CID 2734163
CAS 171058-17-6
Molecular Weight (g/mol) 167.28
ChEBI CHEBI:61340
MDL Number MFCD03093289
SMILES CCCCCC[N+]1=CN(C)C=C1
Synonym 1-hexyl-3-methylimidazolium chloride,hmimcl,1-hexyl-3-methyl-1h-imidazol-3-ium chloride,1-hexyl-3-methylimidazol-3-ium chloride,hmim cl,acmc-209e2c,dsstox_cid_27924,dsstox_rid_82677,dsstox_gsid_47948,ksc491c7f
IUPAC Name 1-hexyl-3-methylimidazol-3-ium;chloride
InChI Key RVEJOWGVUQQIIZ-UHFFFAOYSA-N
Molecular Formula C10H19N2
14
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1-n-Hexyl-3-methylimidazolium hexafluorophosphate, 99%

CAS: 304680-35-1 Molecular Formula: C10H19F6N2P Molecular Weight (g/mol): 312.24 MDL Number: MFCD03093296 InChI Key: YPWSSSRXUOQNMQ-UHFFFAOYSA-N Synonym: 1-hexyl-3-methylimidazolium hexafluorophosphate,1-hexyl-3-methyl-1h-imidazol-3-ium hexafluorophosphate v,1-n-hexyl-3-methylimidazolium hexafluorophosphate,acmc-209hg2,dsstox_cid_27925,dsstox_rid_82678,dsstox_gsid_47949,ksc222c9l,1-hexyl-3-methyl-imidazol-3-ium hexafluorophosphate,1-hex-1-yl-3-methyl-1h-imidazol-3-ium hexafluorophosphate PubChem CID: 2734175 SMILES: F[P-](F)(F)(F)(F)F.CCCCCCN1C=C[N+](C)=C1

PubChem CID 2734175
CAS 304680-35-1
Molecular Weight (g/mol) 312.24
MDL Number MFCD03093296
SMILES F[P-](F)(F)(F)(F)F.CCCCCCN1C=C[N+](C)=C1
Synonym 1-hexyl-3-methylimidazolium hexafluorophosphate,1-hexyl-3-methyl-1h-imidazol-3-ium hexafluorophosphate v,1-n-hexyl-3-methylimidazolium hexafluorophosphate,acmc-209hg2,dsstox_cid_27925,dsstox_rid_82678,dsstox_gsid_47949,ksc222c9l,1-hexyl-3-methyl-imidazol-3-ium hexafluorophosphate,1-hex-1-yl-3-methyl-1h-imidazol-3-ium hexafluorophosphate
InChI Key YPWSSSRXUOQNMQ-UHFFFAOYSA-N
Molecular Formula C10H19F6N2P
15
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1-Ethyl-3-methylimidazolium ethyl sulfate, 99%

CAS: 342573-75-5 Molecular Formula: C8H16N2O4S Molecular Weight (g/mol): 236.286 MDL Number: MFCD06798189 InChI Key: VRFOKYHDLYBVAL-UHFFFAOYSA-M Synonym: 1-ethyl-3-methylimidazolium ethyl sulfate,1-ethyl-3-methylimidazolium ethylsulfate,1-ethyl-3-methyl-1h-imidazol-3-ium ethyl sulfate,basionics™ lq 01,dsstox_cid_29130,dsstox_rid_83349,dsstox_gsid_49274,ksc221o0f,1h-imidazolium, 3-ethyl-1-methyl-, ethyl sulfate 1:1,1-ethyl-3-me-thylimidazolium ethylsulfate PubChem CID: 12095229 IUPAC Name: 1-ethyl-3-methylimidazol-3-ium;ethyl sulfate SMILES: CCN1C=C[N+](=C1)C.CCOS(=O)(=O)[O-]

PubChem CID 12095229
CAS 342573-75-5
Molecular Weight (g/mol) 236.286
MDL Number MFCD06798189
SMILES CCN1C=C[N+](=C1)C.CCOS(=O)(=O)[O-]
Synonym 1-ethyl-3-methylimidazolium ethyl sulfate,1-ethyl-3-methylimidazolium ethylsulfate,1-ethyl-3-methyl-1h-imidazol-3-ium ethyl sulfate,basionics™ lq 01,dsstox_cid_29130,dsstox_rid_83349,dsstox_gsid_49274,ksc221o0f,1h-imidazolium, 3-ethyl-1-methyl-, ethyl sulfate 1:1,1-ethyl-3-me-thylimidazolium ethylsulfate
IUPAC Name 1-ethyl-3-methylimidazol-3-ium;ethyl sulfate
InChI Key VRFOKYHDLYBVAL-UHFFFAOYSA-M
Molecular Formula C8H16N2O4S