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

• ChemBase ID: 86734
• Molecular Formular: C15H11Cl3N4S
• Molecular Mass: 385.69864
• Monoisotopic Mass: 383.97700041
• SMILES: n1(c(nnc1SCc1ccc(cc1)Cl)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C15H11Cl3N4S/c1-22-14(10-6-12(17)19-13(18)7-10)20-21-15(22)23-8-9-2-4-11(16)5-3-9/h2-7H,8H2,1H3
• InChIKey: ZILVGEKMYSONEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00833054
• PubChem SID: 162073850
• PubChem CID: 2800075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.110708
• LogD (pH = 7.4): 5.1107483
• Log P: 5.110749
• Molar Refractivity: 110.5014 cm^3
• Polarizability: 37.6781 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false