4-[5-(benzylsulfanyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]-2-chloro-6-methylpyrimidine

• ChemBase编号: 86692
• 分子式: C20H15Cl2N5S
• 平均质量: 428.3376
• 单一同位素质量: 427.04252187
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1SCc1ccccc1)c1cc(nc(n1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)n1c(SCc2ccccc2)nnc1c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C20H15Cl2N5S/c1-13-11-17(24-19(22)23-13)18-25-26-20(28-12-14-5-3-2-4-6-14)27(18)16-9-7-15(21)8-10-16/h2-11H,12H2,1H3
• InChIKey: MAMMCMPQAQZLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(benzylsulfanyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]-2-chloro-6-methylpyrimidine
• IUPAC传统名: 4-[5-(benzylsulfanyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-2-chloro-6-methylpyrimidine
• 别名: 4-[5-(benzylthio)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]-2-chloro-6-methylpyrimidine

登记号

• MDL号: MFCD00221293
• PubChem SID: 162073808
• PubChem CID: 2799892

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1958957
• LogD (pH = 7.4): 5.1959
• Log P: 5.1959
• 摩尔折射率: 137.4054 cm^3
• 极化性: 45.146484 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false