1-acetylbenzotriazole-5-carbonitrile

C9H6N4O — CID 134298701

IUPAC1-acetylbenzotriazole-5-carbonitrile
SMILESCC(=O)n1nnc2cc(C#N)ccc21
InChIInChI=1S/C9H6N4O/c1-6(14)13-9-3-2-7(5-10)4-8(9)11-12-13/h2-4H,1H3
InChIKeyZURAUSBCAPZXEG-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.96
Rot. Bonds

About 1-acetylbenzotriazole-5-carbonitrile

1-acetylbenzotriazole-5-carbonitrile (PubChem CID 134298701) has the molecular formula C9H6N4O and a molecular weight of 186.17 g/mol. Its IUPAC name is 1-acetylbenzotriazole-5-carbonitrile.

Molecular Properties

Compound Name1-acetylbenzotriazole-5-carbonitrile
PubChem CID134298701
Molecular FormulaC9H6N4O
Molecular Weight186.17 g/mol
Exact Mass186.05
IUPAC Name1-acetylbenzotriazole-5-carbonitrile
SMILESCC(=O)n1nnc2cc(C#N)ccc21
InChIInChI=1S/C9H6N4O/c1-6(14)13-9-3-2-7(5-10)4-8(9)11-12-13/h2-4H,1H3
InChIKeyZURAUSBCAPZXEG-UHFFFAOYSA-N
XLogP0.96
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-N-[(3,4-dimethylphenyl)methyl]benzotriazole-1-carboxamide
CID 58271121
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile
CID 134239588
1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107791132
5-chlorobenzotriazole-1-carbonyl chloride
CID 23042716
methyl 2-(5-cyanobenzimidazol-1-yl)acetate
CID 10798711
1-(3-oxobutyl)indole-5-carbonitrile
CID 107919976
3-(2-hydroxyethyl)benzotriazole-5-carbonitrile
CID 131420579
1-chloro-2-ethylbenzimidazole-5-carbonitrile
CID 141051765
4-(4-acetyltriazol-1-yl)benzonitrile
CID 135038947
2,3-dimethylquinoxaline-6-carbonitrile
CID 45099880
1-acetyl-3-[(E)-2-pyridin-4-ylethenyl]indazole-6-carbonitrile
CID 67447370
N-(5-cyano-1-methylbenzimidazol-2-yl)cyclopropanecarboxamide
CID 166260961

Frequently Asked Questions

What is the IUPAC name of 1-acetylbenzotriazole-5-carbonitrile?
The IUPAC name of 1-acetylbenzotriazole-5-carbonitrile (CID 134298701) is 1-acetylbenzotriazole-5-carbonitrile.
What is the SMILES notation for 1-acetylbenzotriazole-5-carbonitrile?
The canonical SMILES for 1-acetylbenzotriazole-5-carbonitrile is CC(=O)n1nnc2cc(C#N)ccc21.
What is the InChIKey of 1-acetylbenzotriazole-5-carbonitrile?
The InChIKey is ZURAUSBCAPZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O/c1-6(14)13-9-3-2-7(5-10)4-8(9)11-12-13/h2-4H,1H3.
What are the key properties of 1-acetylbenzotriazole-5-carbonitrile?
1-acetylbenzotriazole-5-carbonitrile has a molecular weight of 186.17 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylbenzotriazole-5-carbonitrile is sourced from PubChem (CID 134298701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).