4-{4-[(difluoromethyl)sulfanyl]phenyl}-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 253746
• 分子式: C15H10F3N3S2
• 平均质量: 353.3852096
• 单一同位素质量: 353.026824
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)c1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)F)F
• InChI: InChI=1S/C15H10F3N3S2/c16-10-3-1-9(2-4-10)13-19-20-15(22)21(13)11-5-7-12(8-6-11)23-14(17)18/h1-8,14H,(H,20,22)
• InChIKey: ZDZFWASYWMLIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(difluoromethyl)sulfanyl]phenyl}-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-{4-[(difluoromethyl)sulfanyl]phenyl}-5-(4-fluorophenyl)-1,2,4-triazole-3-thiol
• 别名: 4-{4-[(difluoromethyl)thio]phenyl}-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD09702177
• PubChem SID: 164309656
• PubChem CID: 16227999

理论计算性质

• Acid pKa: 7.266101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.792092
• LogD (pH = 7.4): 4.4424667
• Log P: 4.7993
• 摩尔折射率: 109.9604 cm^3
• 极化性: 33.85221 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.73

产品相关信息

• 纯度: 95%