2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one

• ChemBase ID: 86821
• Molecular Formular: C16H13ClN4OS
• Molecular Mass: 344.81862
• Monoisotopic Mass: 344.04985974
• SMILES: n1(c(nnc1SCC(=O)c1ccccc1)c1ccc(nc1)Cl)C
• Canonical SMILES: Clc1ccc(cn1)c1nnc(n1C)SCC(=O)c1ccccc1
• InChI: InChI=1S/C16H13ClN4OS/c1-21-15(12-7-8-14(17)18-9-12)19-20-16(21)23-10-13(22)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: OMHQTXXJYVHMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
• IUPAC Traditional name: 2-{[5-(6-chloropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
• Synonyms: 2-{[5-(6-chloro-3-pyridyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD00278595
• PubChem SID: 162073937
• PubChem CID: 2800380

CALCULATED PROPERTIES

• Acid pKa: 14.607358
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9826405
• LogD (pH = 7.4): 2.982675
• Log P: 2.9826756
• Molar Refractivity: 105.218 cm^3
• Polarizability: 35.736538 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true