5-[1-(2-chlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 475335
• Molecular Formular: C16H16ClN5OS
• Molecular Mass: 361.84914
• Monoisotopic Mass: 361.07640884
• SMILES: c1(n(nc(n1)CCSC)c1c(Cl)cccc1)c1c(=O)[nH]c(nc1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc([nH]c1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C16H16ClN5OS/c1-10-18-9-11(16(23)19-10)15-20-14(7-8-24-2)21-22(15)13-6-4-3-5-12(13)17/h3-6,9H,7-8H2,1-2H3,(H,18,19,23)
• InChIKey: WMBSXXVUFQEYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-chlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[2-(2-chlorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{1-(2-chlorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3818069
• LogD (pH = 7.4): 3.3670177
• Log P: 3.3820007
• Molar Refractivity: 97.3252 cm^3
• Polarizability: 37.168736 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.08
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5