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

• ChemBase编号: 96724
• 分子式: C15H8ClF6N5S2
• 平均质量: 471.8309392
• 单一同位素质量: 470.98138428
• SMILES: [nH]1c(nnc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Sc1nc(nc(c1)Cl)SC
• Canonical SMILES: CSc1nc(Sc2nnc([nH]2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(n1)Cl
• InChI: InChI=1S/C15H8ClF6N5S2/c1-28-12-23-9(16)5-10(24-12)29-13-25-11(26-27-13)6-2-7(14(17,18)19)4-8(3-6)15(20,21)22/h2-5H,1H3,(H,25,26,27)
• InChIKey: JLDZXFCMUZFDFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00833149
• PubChem SID: 162083373
• PubChem CID: 2781980

理论计算性质

• Acid pKa: 7.7262316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.347653
• LogD (pH = 7.4): 6.2065
• Log P: 6.349963
• 摩尔折射率: 113.9842 cm^3
• 极化性: 36.857822 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false