2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile

C16H11ClN4 — CID 46228698

IUPAC2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C16H11ClN4/c17-15-3-1-2-13(7-15)16-6-12(4-5-14(16)8-18)9-21-11-19-10-20-21/h1-7,10-11H,9H2
InChIKeyLGKXIZFGRLBEHX-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.52
Rot. Bonds3

About 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile

2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 46228698) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID46228698
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C16H11ClN4/c17-15-3-1-2-13(7-15)16-6-12(4-5-14(16)8-18)9-21-11-19-10-20-21/h1-7,10-11H,9H2
InChIKeyLGKXIZFGRLBEHX-UHFFFAOYSA-N
XLogP3.52
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Letrozole
CID 3902
Fenbuconazole
CID 86138
Leflutrozole
CID 126735
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbonitrile
CID 23585571
2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)-2-methylpropanenitrile
CID 23585671
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
6-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbonitrile
CID 46228668
4-[1-(4-Cyanophenyl)-1-(1,2,4-triazol-1-yl)ethyl]benzonitrile
CID 15079869

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 46228698) is 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(Cn2cncn2)cc1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is LGKXIZFGRLBEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-15-3-1-2-13(7-15)16-6-12(4-5-14(16)8-18)9-21-11-19-10-20-21/h1-7,10-11H,9H2.
What are the key properties of 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 294.75 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 46228698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).