1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid

C15H10N4O2 — CID 115541853

IUPAC1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
SMILESN#Cc1ccc(Cn2nnc3c(C(=O)O)cccc32)cc1
InChIInChI=1S/C15H10N4O2/c16-8-10-4-6-11(7-5-10)9-19-13-3-1-2-12(15(20)21)14(13)17-18-19/h1-7H,9H2,(H,20,21)
InChIKeyORGKGPLVSSLTJR-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.05
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid

1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 115541853) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
PubChem CID115541853
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
SMILESN#Cc1ccc(Cn2nnc3c(C(=O)O)cccc32)cc1
InChIInChI=1S/C15H10N4O2/c16-8-10-4-6-11(7-5-10)9-19-13-3-1-2-12(15(20)21)14(13)17-18-19/h1-7H,9H2,(H,20,21)
InChIKeyORGKGPLVSSLTJR-UHFFFAOYSA-N
XLogP2.05
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 106105286
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid (CID 115541853) is 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid is N#Cc1ccc(Cn2nnc3c(C(=O)O)cccc32)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is ORGKGPLVSSLTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c16-8-10-4-6-11(7-5-10)9-19-13-3-1-2-12(15(20)21)14(13)17-18-19/h1-7H,9H2,(H,20,21).
What are the key properties of 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid?
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).