3-methylbenzotriazol-3-ium-1-amine iodide

C7H9IN4 — CID 44889883

IUPAC3-methylbenzotriazol-3-ium-1-amine iodide
SMILESC[n+]1nn(N)c2ccccc21.[I-]
InChIInChI=1S/C7H9N4.HI/c1-10-6-4-2-3-5-7(6)11(8)9-10;/h2-5H,1H3,(H2,8,9);1H/q+1;/p-1
InChIKeyUSGIKKJSILTDGT-UHFFFAOYSA-M
MW276.08 g/mol
LogP-3.42
Rot. Bonds

About 3-methylbenzotriazol-3-ium-1-amine iodide

3-methylbenzotriazol-3-ium-1-amine iodide (PubChem CID 44889883) has the molecular formula C7H9IN4 and a molecular weight of 276.08 g/mol. Its IUPAC name is 3-methylbenzotriazol-3-ium-1-amine iodide.

Molecular Properties

Compound Name3-methylbenzotriazol-3-ium-1-amine iodide
PubChem CID44889883
Molecular FormulaC7H9IN4
Molecular Weight276.08 g/mol
Exact Mass275.99
IUPAC Name3-methylbenzotriazol-3-ium-1-amine iodide
SMILESC[n+]1nn(N)c2ccccc21.[I-]
InChIInChI=1S/C7H9N4.HI/c1-10-6-4-2-3-5-7(6)11(8)9-10;/h2-5H,1H3,(H2,8,9);1H/q+1;/p-1
InChIKeyUSGIKKJSILTDGT-UHFFFAOYSA-M
XLogP-3.42
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 5-3.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-3-methylbenzotriazol-3-ium
CID 3632348
1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide
CID 44888659
3-methylbenzotriazol-3-ium-1-carbonyl chloride
CID 123946177
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
1,3-ditert-butylbenzotriazol-3-ium
CID 140868367
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride
CID 137178581
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzotriazol-3-ium-1-amine iodide?
The IUPAC name of 3-methylbenzotriazol-3-ium-1-amine iodide (CID 44889883) is 3-methylbenzotriazol-3-ium-1-amine iodide.
What is the SMILES notation for 3-methylbenzotriazol-3-ium-1-amine iodide?
The canonical SMILES for 3-methylbenzotriazol-3-ium-1-amine iodide is C[n+]1nn(N)c2ccccc21.[I-].
What is the InChIKey of 3-methylbenzotriazol-3-ium-1-amine iodide?
The InChIKey is USGIKKJSILTDGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9N4.HI/c1-10-6-4-2-3-5-7(6)11(8)9-10;/h2-5H,1H3,(H2,8,9);1H/q+1;/p-1.
What are the key properties of 3-methylbenzotriazol-3-ium-1-amine iodide?
3-methylbenzotriazol-3-ium-1-amine iodide has a molecular weight of 276.08 g/mol, XLogP of -3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzotriazol-3-ium-1-amine iodide is sourced from PubChem (CID 44889883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).