5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyridine

• ChemBase ID: 252185
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: n12c(ncn2)cc(cc1Cl)C
• Canonical SMILES: Cc1cc(Cl)n2c(c1)ncn2
• InChI: InChI=1S/C7H6ClN3/c1-5-2-6(8)11-7(3-5)9-4-10-11/h2-4H,1H3
• InChIKey: WQABKUWTQOZTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
• IUPAC Traditional name: 5-chloro-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
• Synonyms: 5-chloro-7-methyl[1,2,4]triazolo[1,5-a]pyridine

Database IDs

• CAS Number: 878259-99-5
• MDL Number: MFCD08246142
• PubChem SID: 164308095
• PubChem CID: 9207834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9966776
• LogD (pH = 7.4): 1.9972762
• Log P: 1.9972838
• Molar Refractivity: 54.5988 cm^3
• Polarizability: 16.105228 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%