5-(3-chlorophenyl)-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 231137
• 分子式: C15H9ClF3N3S
• 平均质量: 355.7652696
• 单一同位素质量: 355.01578064
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Clc1cccc(c1)c1nnc(n1c1ccccc1C(F)(F)F)S
• InChI: InChI=1S/C15H9ClF3N3S/c16-10-5-3-4-9(8-10)13-20-21-14(23)22(13)12-7-2-1-6-11(12)15(17,18)19/h1-8H,(H,21,23)
• InChIKey: XAZURHOHHORKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(3-chlorophenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• 别名: 5-(3-Chloro-phenyl)-4-(2-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03956465
• PubChem SID: 164287047
• PubChem CID: 2389066

理论计算性质

• Acid pKa: 7.1163006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.52358
• LogD (pH = 7.4): 4.0908756
• Log P: 4.5337
• 摩尔折射率: 107.5858 cm^3
• 极化性: 32.759884 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.333

产品相关信息

• 纯度: 95%