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

• ChemBase编号: 86783
• 分子式: C13H10ClN5S2
• 平均质量: 335.835
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(methylsulfanyl)-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
• IUPAC传统名: 4-chloro-2-(methylsulfanyl)-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
• 别名: 4-chloro-2-(methylthio)-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]pyrimidine

登记号

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

理论计算性质

• Acid pKa: 7.784797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.592236
• LogD (pH = 7.4): 4.465727
• Log P: 4.594266
• 摩尔折射率: 102.0368 cm^3
• 极化性: 34.27047 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true