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

• ChemBase ID: 64438
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c12n(c(nn1)C)cccc2Cl
• Canonical SMILES: Clc1cccn2c1nnc2C
• InChI: InChI=1S/C7H6ClN3/c1-5-9-10-7-6(8)3-2-4-11(5)7/h2-4H,1H3
• InChIKey: IYHIDEHLMBFMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 8-chloro-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 8-Chloro-3-methyl[1,2,4]triazolo[4,3-a]pyridine 98%; 8-Chloro-3-methyl-[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 929000-42-0
• MDL Number: MFCD09258771
• PubChem SID: 162030177
• PubChem CID: 26967605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5255823
• LogD (pH = 7.4): 0.5261993
• Log P: 0.52620715
• Molar Refractivity: 45.3981 cm^3
• Polarizability: 16.108852 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.294

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%