1-ethenyl-3-methylbenzotriazol-3-ium

C9H10N3+ — CID 3632348

IUPAC1-ethenyl-3-methylbenzotriazol-3-ium
SMILESC=Cn1n[n+](C)c2ccccc21
InChIInChI=1S/C9H10N3/c1-3-12-9-7-5-4-6-8(9)11(2)10-12/h3-7H,1H2,2H3/q+1
InChIKeyQHIFPOFVRPVZCC-UHFFFAOYSA-N
MW160.20 g/mol
LogP0.96
Rot. Bonds1

About 1-ethenyl-3-methylbenzotriazol-3-ium

1-ethenyl-3-methylbenzotriazol-3-ium (PubChem CID 3632348) has the molecular formula C9H10N3+ and a molecular weight of 160.20 g/mol. Its IUPAC name is 1-ethenyl-3-methylbenzotriazol-3-ium.

Molecular Properties

Compound Name1-ethenyl-3-methylbenzotriazol-3-ium
PubChem CID3632348
Molecular FormulaC9H10N3+
Molecular Weight160.20 g/mol
Exact Mass160.09
IUPAC Name1-ethenyl-3-methylbenzotriazol-3-ium
SMILESC=Cn1n[n+](C)c2ccccc21
InChIInChI=1S/C9H10N3/c1-3-12-9-7-5-4-6-8(9)11(2)10-12/h3-7H,1H2,2H3/q+1
InChIKeyQHIFPOFVRPVZCC-UHFFFAOYSA-N
XLogP0.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methylbenzotriazol-3-ium-1-amine iodide
CID 44889883
3-methylbenzotriazol-3-ium-1-carbonyl chloride
CID 123946177
1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide
CID 44888659
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
CID 13211192
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
1,3-ditert-butylbenzotriazol-3-ium
CID 140868367
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
4-ethenyl-1,2-dimethylimidazo[1,2-a]benzimidazole
CID 15133591
(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135568364
2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone
CID 8854860
(Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol
CID 177479270
1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine
CID 7272388

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-methylbenzotriazol-3-ium?
The IUPAC name of 1-ethenyl-3-methylbenzotriazol-3-ium (CID 3632348) is 1-ethenyl-3-methylbenzotriazol-3-ium.
What is the SMILES notation for 1-ethenyl-3-methylbenzotriazol-3-ium?
The canonical SMILES for 1-ethenyl-3-methylbenzotriazol-3-ium is C=Cn1n[n+](C)c2ccccc21.
What is the InChIKey of 1-ethenyl-3-methylbenzotriazol-3-ium?
The InChIKey is QHIFPOFVRPVZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N3/c1-3-12-9-7-5-4-6-8(9)11(2)10-12/h3-7H,1H2,2H3/q+1.
What are the key properties of 1-ethenyl-3-methylbenzotriazol-3-ium?
1-ethenyl-3-methylbenzotriazol-3-ium has a molecular weight of 160.20 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-methylbenzotriazol-3-ium is sourced from PubChem (CID 3632348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).