4-(4-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 100332
• 分子式: C16H12F3N3O2S
• 平均质量: 367.3455896
• 单一同位素质量: 367.0602323
• SMILES: n1c(c2ccc(cc2)OC(F)(F)F)n(c2ccc(cc2)OC)c(n1)S
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H12F3N3O2S/c1-23-12-8-4-11(5-9-12)22-14(20-21-15(22)25)10-2-6-13(7-3-10)24-16(17,18)19/h2-9H,1H3,(H,21,25)
• InChIKey: GVQIHKFFXLIWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(4-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-thiol
• 别名: 4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol 97%

登记号

• MDL号: MFCD00098372
• PubChem SID: 162086380
• PubChem CID: 2744926

理论计算性质

• Acid pKa: 7.236613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5549927
• LogD (pH = 7.4): 4.1897454
• Log P: 4.5627
• 摩尔折射率: 106.3408 cm^3
• 极化性: 34.1127 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 178-180°C

安全信息

• 保存注意事项: Irritant