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

• ChemBase编号: 231138
• 分子式: C15H8Cl2F3N3S
• 平均质量: 390.2103296
• 单一同位素质量: 388.97680829
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1nnc(n1c1ccc(c(c1)C(F)(F)F)Cl)S
• InChI: InChI=1S/C15H8Cl2F3N3S/c16-9-3-1-2-8(6-9)13-21-22-14(24)23(13)10-4-5-12(17)11(7-10)15(18,19)20/h1-7H,(H,22,24)
• InChIKey: GCUBJZZIEBUPIK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03960522
• PubChem SID: 164287048
• PubChem CID: 2374186

理论计算性质

• Acid pKa: 6.8585143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.033584
• LogD (pH = 7.4): 4.440969
• Log P: 5.0517
• 摩尔折射率: 112.3906 cm^3
• 极化性: 34.706856 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.847

产品相关信息

• 纯度: 95%