4-chloro-2-(methylsulfanyl)-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

• ChemBase ID: 86783
• Molecular Formular: C13H10ClN5S2
• Molecular Mass: 335.835
• Monoisotopic Mass: 335.00661503
• SMILES: [nH]1c(nnc1c1ccccc1)Sc1nc(nc(c1)Cl)SC
• Canonical SMILES: CSc1nc(cc(n1)Cl)Sc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C13H10ClN5S2/c1-20-12-15-9(14)7-10(16-12)21-13-17-11(18-19-13)8-5-3-2-4-6-8/h2-7H,1H3,(H,17,18,19)
• InChIKey: KNGQKYKYIXAKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
• Synonyms: 4-chloro-2-(methylthio)-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]pyrimidine

Database IDs

• MDL Number: MFCD00833147
• PubChem SID: 162073899
• PubChem CID: 3782396

CALCULATED PROPERTIES

• Acid pKa: 7.784797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.592236
• LogD (pH = 7.4): 4.465727
• Log P: 4.594266
• Molar Refractivity: 102.0368 cm^3
• Polarizability: 34.27047 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true