5-chloro-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 64529
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n12c(nnc2)cccc1Cl
• Canonical SMILES: Clc1cccc2n1cnn2
• InChI: InChI=1S/C6H4ClN3/c7-5-2-1-3-6-9-8-4-10(5)6/h1-4H
• InChIKey: FBQZXTMUYNKLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 5-chloro-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 5-Chloro-[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 27187-13-9
• MDL Number: MFCD11109431
• PubChem SID: 162030268
• PubChem CID: 324440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.11778911
• LogD (pH = 7.4): 0.11814851
• Log P: 0.118153095
• Molar Refractivity: 40.9585 cm^3
• Polarizability: 14.35268 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%