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

• ChemBase ID: 86822
• Molecular Formular: C16H12Cl2N4OS
• Molecular Mass: 379.26368
• Monoisotopic Mass: 378.01088738
• SMILES: n1(c(nnc1SCC(=O)c1ccc(cc1)Cl)c1ccc(nc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)CSc1nnc(n1C)c1ccc(nc1)Cl
• InChI: InChI=1S/C16H12Cl2N4OS/c1-22-15(11-4-7-14(18)19-8-11)20-21-16(22)24-9-13(23)10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
• InChIKey: BKCYCNXBBQUYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278596
• PubChem SID: 162073938
• PubChem CID: 2800386

CALCULATED PROPERTIES

• Acid pKa: 14.564511
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5866852
• LogD (pH = 7.4): 3.5867198
• Log P: 3.5867202
• Molar Refractivity: 110.0228 cm^3
• Polarizability: 37.63382 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true