2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile

C16H12N4 — CID 23585571

IUPAC2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1-c1ccccc1
InChIInChI=1S/C16H12N4/c17-9-15-7-6-13(10-20-12-18-11-19-20)8-16(15)14-4-2-1-3-5-14/h1-8,11-12H,10H2
InChIKeyJSQWVWNJWKGVBK-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.87
Rot. Bonds3

About 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile

2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 23585571) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID23585571
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1-c1ccccc1
InChIInChI=1S/C16H12N4/c17-9-15-7-6-13(10-20-12-18-11-19-20)8-16(15)14-4-2-1-3-5-14/h1-8,11-12H,10H2
InChIKeyJSQWVWNJWKGVBK-UHFFFAOYSA-N
XLogP2.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile 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

Letrozole
CID 3902
Anastrozole
CID 2187
4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
CID 7537616
Leflutrozole
CID 126735
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
CID 23585406
2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)-2-methylpropanenitrile
CID 23585671
5-((1H-1,2,4-triazol-1-yl)methyl)-3''-chlorobiphenyl-2-carbonitrile
CID 46228698
4-Phenyl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585567
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbonitrile
CID 45141157
5-((1H-1,2,4-triazol-1-yl)methyl)-4''-fluorobiphenyl-3-carbonitrile
CID 45141158
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3,4''-dicarbonitrile
CID 45141365
4-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbonitrile
CID 46228644

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 23585571) is 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(Cn2cncn2)cc1-c1ccccc1.
What is the InChIKey of 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is JSQWVWNJWKGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-9-15-7-6-13(10-20-12-18-11-19-20)8-16(15)14-4-2-1-3-5-14/h1-8,11-12H,10H2.
What are the key properties of 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 23585571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).