4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride

C14H8ClFN4O — CID 22726014

IUPAC4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride
SMILESO=C(Cl)n1nnc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C14H8ClFN4O/c15-14(21)20-13(10-5-7-17-8-6-10)12(18-19-20)9-1-3-11(16)4-2-9/h1-8H
InChIKeyWAFLDYICVSYBOL-UHFFFAOYSA-N
MW302.70 g/mol
LogP3.35
Rot. Bonds2

About 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride

4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride (PubChem CID 22726014) has the molecular formula C14H8ClFN4O and a molecular weight of 302.70 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride
PubChem CID22726014
Molecular FormulaC14H8ClFN4O
Molecular Weight302.70 g/mol
Exact Mass302.04
IUPAC Name4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride
SMILESO=C(Cl)n1nnc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C14H8ClFN4O/c15-14(21)20-13(10-5-7-17-8-6-10)12(18-19-20)9-1-3-11(16)4-2-9/h1-8H
InChIKeyWAFLDYICVSYBOL-UHFFFAOYSA-N
XLogP3.35
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride 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-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride?
The IUPAC name of 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride (CID 22726014) is 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride.
What is the SMILES notation for 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride?
The canonical SMILES for 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride is O=C(Cl)n1nnc(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride?
The InChIKey is WAFLDYICVSYBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4O/c15-14(21)20-13(10-5-7-17-8-6-10)12(18-19-20)9-1-3-11(16)4-2-9/h1-8H.
What are the key properties of 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride?
4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride has a molecular weight of 302.70 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-pyridin-4-yltriazole-1-carbonyl chloride is sourced from PubChem (CID 22726014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).