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

• ChemBase ID: 96705
• Molecular Formular: C16H11Cl2FN4OS
• Molecular Mass: 397.2541432
• Monoisotopic Mass: 396.00146557
• SMILES: n1(c(nnc1SCC(=O)c1cccc(c1)F)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Fc1cccc(c1)C(=O)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H11Cl2FN4OS/c1-23-15(10-6-13(17)20-14(18)7-10)21-22-16(23)25-8-12(24)9-3-2-4-11(19)5-9/h2-7H,8H2,1H3
• InChIKey: VSBVWZPUDQNSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-1-(3-fluorophenyl)ethanone
• Synonyms: 2-{[5-(2,6-dichloro-4-pyridyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}-1-(3-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00833061
• PubChem SID: 162083354
• PubChem CID: 2781946

CALCULATED PROPERTIES

• Acid pKa: 14.369195
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9495604
• LogD (pH = 7.4): 3.9495988
• Log P: 3.9495993
• Molar Refractivity: 111.3005 cm^3
• Polarizability: 37.429733 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true