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

• ChemBase编号: 86785
• 分子式: C13H8Cl3N5S2
• 平均质量: 404.72512
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• Acid pKa: 7.704563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.7999315
• LogD (pH = 7.4): 5.6530404
• Log P: 5.8023553
• 摩尔折射率: 111.6464 cm^3
• 极化性: 38.09672 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: false