2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile

C15H9FN4 — CID 166593273

IUPAC2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccccc2)c(-c2cn[nH]n2)c1F
InChIInChI=1S/C15H9FN4/c16-15-11(8-17)6-7-12(10-4-2-1-3-5-10)14(15)13-9-18-20-19-13/h1-7,9H,(H,18,19,20)
InChIKeyWQSDSYOAJXQOGL-UHFFFAOYSA-N
MW264.26 g/mol
LogP3.15
Rot. Bonds2

About 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile

2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile (PubChem CID 166593273) has the molecular formula C15H9FN4 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile
PubChem CID166593273
Molecular FormulaC15H9FN4
Molecular Weight264.26 g/mol
Exact Mass264.08
IUPAC Name2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccccc2)c(-c2cn[nH]n2)c1F
InChIInChI=1S/C15H9FN4/c16-15-11(8-17)6-7-12(10-4-2-1-3-5-10)14(15)13-9-18-20-19-13/h1-7,9H,(H,18,19,20)
InChIKeyWQSDSYOAJXQOGL-UHFFFAOYSA-N
XLogP3.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-4-phenyl-3-(2H-triazol-4-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 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile (CID 166593273) is 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile is N#Cc1ccc(-c2ccccc2)c(-c2cn[nH]n2)c1F.
What is the InChIKey of 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile?
The InChIKey is WQSDSYOAJXQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4/c16-15-11(8-17)6-7-12(10-4-2-1-3-5-10)14(15)13-9-18-20-19-13/h1-7,9H,(H,18,19,20).
What are the key properties of 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile?
2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile has a molecular weight of 264.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-phenyl-3-(2H-triazol-4-yl)benzonitrile is sourced from PubChem (CID 166593273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).