3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid

C15H10N4O2 — CID 115931950

IUPAC3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
SMILESCc1ccc(C#N)cc1-n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C15H10N4O2/c1-9-5-6-10(8-16)7-13(9)19-14-11(15(20)21)3-2-4-12(14)17-18-19/h2-7H,1H3,(H,20,21)
InChIKeyIHPPALTVUMQZTF-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.30
Rot. Bonds2

About 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid

3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 115931950) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
PubChem CID115931950
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
SMILESCc1ccc(C#N)cc1-n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C15H10N4O2/c1-9-5-6-10(8-16)7-13(9)19-14-11(15(20)21)3-2-4-12(14)17-18-19/h2-7H,1H3,(H,20,21)
InChIKeyIHPPALTVUMQZTF-UHFFFAOYSA-N
XLogP2.30
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
CID 107791129
3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 115932061
3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931800
3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
CID 107607012
3-(2-chloro-5-cyanophenyl)benzimidazole-4-carboxylic acid
CID 115933623
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
3-(benzotriazol-2-yl)-4-methylbenzonitrile
CID 142154128
3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
CID 82769135
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
CID 130229511

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid (CID 115931950) is 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid is Cc1ccc(C#N)cc1-n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is IHPPALTVUMQZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c1-9-5-6-10(8-16)7-13(9)19-14-11(15(20)21)3-2-4-12(14)17-18-19/h2-7H,1H3,(H,20,21).
What are the key properties of 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid?
3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115931950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).