4-[5-(benzylsulfanyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]-2-chloro-6-methylpyrimidine

• ChemBase ID: 86692
• Molecular Formular: C20H15Cl2N5S
• Molecular Mass: 428.3376
• Monoisotopic Mass: 427.04252187
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1SCc1ccccc1)c1cc(nc(n1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)n1c(SCc2ccccc2)nnc1c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C20H15Cl2N5S/c1-13-11-17(24-19(22)23-13)18-25-26-20(28-12-14-5-3-2-4-6-14)27(18)16-9-7-15(21)8-10-16/h2-11H,12H2,1H3
• InChIKey: MAMMCMPQAQZLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00221293
• PubChem SID: 162073808
• PubChem CID: 2799892

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1958957
• LogD (pH = 7.4): 5.1959
• Log P: 5.1959
• Molar Refractivity: 137.4054 cm^3
• Polarizability: 45.146484 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false