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

• ChemBase编号: 231117
• 分子式: C22H16F3N3OS
• 平均质量: 427.4421496
• 单一同位素质量: 427.09661781
• SMILES: n1(c2c(C(F)(F)F)cccc2)c(nnc1COc1c(c2ccccc2)cccc1)S
• Canonical SMILES: Sc1nnc(n1c1ccccc1C(F)(F)F)COc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H16F3N3OS/c23-22(24,25)17-11-5-6-12-18(17)28-20(26-27-21(28)30)14-29-19-13-7-4-10-16(19)15-8-2-1-3-9-15/h1-13H,14H2,(H,27,30)
• InChIKey: WIJYBOFHXLZRDB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03956507
• PubChem SID: 164287027
• PubChem CID: 2389210

理论计算性质

• Acid pKa: 7.381841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.285286
• LogD (pH = 7.4): 4.993126
• Log P: 5.2908
• 摩尔折射率: 123.2184 cm^3
• 极化性: 43.5615 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.537

产品相关信息

• 纯度: 95%