4-(2H-triazol-4-ylmethyl)benzonitrile

C10H8N4 — CID 19043030

IUPAC4-(2H-triazol-4-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cc2cn[nH]n2)cc1
InChIInChI=1S/C10H8N4/c11-6-9-3-1-8(2-4-9)5-10-7-12-14-13-10/h1-4,7H,5H2,(H,12,13,14)
InChIKeyIUSFFXCILDJCNA-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.27
Rot. Bonds2

About 4-(2H-triazol-4-ylmethyl)benzonitrile

4-(2H-triazol-4-ylmethyl)benzonitrile (PubChem CID 19043030) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-(2H-triazol-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(2H-triazol-4-ylmethyl)benzonitrile
PubChem CID19043030
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name4-(2H-triazol-4-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cc2cn[nH]n2)cc1
InChIInChI=1S/C10H8N4/c11-6-9-3-1-8(2-4-9)5-10-7-12-14-13-10/h1-4,7H,5H2,(H,12,13,14)
InChIKeyIUSFFXCILDJCNA-UHFFFAOYSA-N
XLogP1.27
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2H-triazol-4-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

Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazol-4-ylmethyl)benzonitrile?
The IUPAC name of 4-(2H-triazol-4-ylmethyl)benzonitrile (CID 19043030) is 4-(2H-triazol-4-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(2H-triazol-4-ylmethyl)benzonitrile?
The canonical SMILES for 4-(2H-triazol-4-ylmethyl)benzonitrile is N#Cc1ccc(Cc2cn[nH]n2)cc1.
What is the InChIKey of 4-(2H-triazol-4-ylmethyl)benzonitrile?
The InChIKey is IUSFFXCILDJCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c11-6-9-3-1-8(2-4-9)5-10-7-12-14-13-10/h1-4,7H,5H2,(H,12,13,14).
What are the key properties of 4-(2H-triazol-4-ylmethyl)benzonitrile?
4-(2H-triazol-4-ylmethyl)benzonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-ylmethyl)benzonitrile is sourced from PubChem (CID 19043030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).