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

• ChemBase ID: 86808
• Molecular Formular: C13H8Cl3N5OS
• Molecular Mass: 388.65952
• Monoisotopic Mass: 386.95151394
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1O)SCc1nc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(SCc2cc(Cl)nc(n2)Cl)nnc1O
• InChI: InChI=1S/C13H8Cl3N5OS/c14-7-1-3-9(4-2-7)21-12(22)19-20-13(21)23-6-8-5-10(15)18-11(16)17-8/h1-5H,6H2,(H,19,22)
• InChIKey: BCQPYXDVEZPUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278590
• PubChem SID: 162073924
• PubChem CID: 2800336

CALCULATED PROPERTIES

• Acid pKa: 8.30694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.878952
• LogD (pH = 7.4): 3.8313656
• Log P: 3.8796
• Molar Refractivity: 104.9808 cm^3
• Polarizability: 35.789547 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true