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

• ChemBase ID: 86738
• Molecular Formular: C16H11Cl3N4OS
• Molecular Mass: 413.70874
• Monoisotopic Mass: 411.97191503
• SMILES: n1(c(nnc1SCC(=O)c1ccc(cc1)Cl)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H11Cl3N4OS/c1-23-15(10-6-13(18)20-14(19)7-10)21-22-16(23)25-8-12(24)9-2-4-11(17)5-3-9/h2-7H,8H2,1H3
• InChIKey: VTHGCOLXCNALPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00833059
• PubChem SID: 162073854
• PubChem CID: 2800085

CALCULATED PROPERTIES

• Acid pKa: 14.566314
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.410903
• LogD (pH = 7.4): 4.4109416
• Log P: 4.410942
• Molar Refractivity: 115.8889 cm^3
• Polarizability: 39.614876 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true