4-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-2,6-dichloropyridine

• ChemBase ID: 86733
• Molecular Formular: C15H12Cl2N4S
• Molecular Mass: 351.25358
• Monoisotopic Mass: 350.01597276
• SMILES: n1(c(nnc1SCc1ccccc1)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C15H12Cl2N4S/c1-21-14(11-7-12(16)18-13(17)8-11)19-20-15(21)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: ZUGIFMVOHDXHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-2,6-dichloropyridine
• IUPAC Traditional name: 4-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,6-dichloropyridine
• Synonyms: 4-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-2,6-dichloropyridine

Database IDs

• MDL Number: MFCD00833053
• PubChem SID: 162073849
• PubChem CID: 2800072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.506664
• LogD (pH = 7.4): 4.5067034
• Log P: 4.506704
• Molar Refractivity: 105.6966 cm^3
• Polarizability: 35.780273 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true