5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile

C14H7ClFN5 — CID 166329019

IUPAC5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1-n1cc(-c2cccc(F)n2)nn1
InChIInChI=1S/C14H7ClFN5/c15-10-4-5-13(9(6-10)7-17)21-8-12(19-20-21)11-2-1-3-14(16)18-11/h1-6,8H
InChIKeyDQJONMVVGWRPLS-UHFFFAOYSA-N
MW299.70 g/mol
LogP2.99
Rot. Bonds2

About 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile

5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile (PubChem CID 166329019) has the molecular formula C14H7ClFN5 and a molecular weight of 299.70 g/mol. Its IUPAC name is 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile
PubChem CID166329019
Molecular FormulaC14H7ClFN5
Molecular Weight299.70 g/mol
Exact Mass299.04
IUPAC Name5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1-n1cc(-c2cccc(F)n2)nn1
InChIInChI=1S/C14H7ClFN5/c15-10-4-5-13(9(6-10)7-17)21-8-12(19-20-21)11-2-1-3-14(16)18-11/h1-6,8H
InChIKeyDQJONMVVGWRPLS-UHFFFAOYSA-N
XLogP2.99
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-chloro-2-[4-(6-fluoro-2-pyridinyl)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 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile (CID 166329019) is 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile is N#Cc1cc(Cl)ccc1-n1cc(-c2cccc(F)n2)nn1.
What is the InChIKey of 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile?
The InChIKey is DQJONMVVGWRPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5/c15-10-4-5-13(9(6-10)7-17)21-8-12(19-20-21)11-2-1-3-14(16)18-11/h1-6,8H.
What are the key properties of 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile?
5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile has a molecular weight of 299.70 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 166329019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).