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

• ChemBase ID: 86785
• Molecular Formular: C13H8Cl3N5S2
• Molecular Mass: 404.72512
• Monoisotopic Mass: 402.92867032
• SMILES: [nH]1c(nnc1c1cc(cc(c1)Cl)Cl)Sc1nc(nc(c1)Cl)SC
• Canonical SMILES: CSc1nc(cc(n1)Cl)Sc1nnc([nH]1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H8Cl3N5S2/c1-22-12-17-9(16)5-10(18-12)23-13-19-11(20-21-13)6-2-7(14)4-8(15)3-6/h2-5H,1H3,(H,19,20,21)
• InChIKey: XERXXUYDWZHACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180839
• PubChem SID: 162073901
• PubChem CID: 2800240

CALCULATED PROPERTIES

• Acid pKa: 7.704563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7999315
• LogD (pH = 7.4): 5.6530404
• Log P: 5.8023553
• Molar Refractivity: 111.6464 cm^3
• Polarizability: 38.09672 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false