3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile

C9H5ClN4 — CID 63086876

IUPAC3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C9H5ClN4/c10-8-3-7(4-11)1-2-9(8)14-6-12-5-13-14/h1-3,5-6H
InChIKeyLSOZEOZLASBEQC-UHFFFAOYSA-N
MW204.62 g/mol
LogP1.79
Rot. Bonds1

About 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile

3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 63086876) has the molecular formula C9H5ClN4 and a molecular weight of 204.62 g/mol. Its IUPAC name is 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID63086876
Molecular FormulaC9H5ClN4
Molecular Weight204.62 g/mol
Exact Mass204.02
IUPAC Name3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C9H5ClN4/c10-8-3-7(4-11)1-2-9(8)14-6-12-5-13-14/h1-3,5-6H
InChIKeyLSOZEOZLASBEQC-UHFFFAOYSA-N
XLogP1.79
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile (CID 63086876) is 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1ccc(-n2cncn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is LSOZEOZLASBEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4/c10-8-3-7(4-11)1-2-9(8)14-6-12-5-13-14/h1-3,5-6H.
What are the key properties of 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile?
3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 204.62 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 63086876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).