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

• ChemBase编号: 86784
• 分子式: C13H9Cl2N5S2
• 平均质量: 370.28006
• 单一同位素质量: 368.96764267
• SMILES: [nH]1c(nnc1c1ccc(cc1)Cl)Sc1nc(nc(c1)Cl)SC
• Canonical SMILES: CSc1nc(cc(n1)Cl)Sc1nnc([nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9Cl2N5S2/c1-21-12-16-9(15)6-10(17-12)22-13-18-11(19-20-13)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,18,19,20)
• InChIKey: NCBKSLDMSSLAGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00833148
• PubChem SID: 162073900
• PubChem CID: 2800238

理论计算性质

• Acid pKa: 7.7826395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.196271
• LogD (pH = 7.4): 5.069245
• Log P: 5.198311
• 摩尔折射率: 106.8416 cm^3
• 极化性: 36.17171 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