4-ethyl-5-[3-(trifluoromethyl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27945
• 分子式: C12H12F3N3OS
• 平均质量: 303.3033896
• 单一同位素质量: 303.06531768
• SMILES: n1(c(nnc1COc1cc(C(F)(F)F)ccc1)S)CC
• Canonical SMILES: CCn1c(COc2cccc(c2)C(F)(F)F)nnc1S
• InChI: InChI=1S/C12H12F3N3OS/c1-2-18-10(16-17-11(18)20)7-19-9-5-3-4-8(6-9)12(13,14)15/h3-6H,2,7H2,1H3,(H,17,20)
• InChIKey: AOIBLPJHOJSRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[3-(trifluoromethyl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-ethyl-5-[3-(trifluoromethyl)phenoxymethyl]-1,2,4-triazole-3-thiol
• 别名: 4-Ethyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03011958
• PubChem SID: 160991252
• PubChem CID: 3747752

理论计算性质

• Acid pKa: 7.023407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7577271
• LogD (pH = 7.4): 2.278261
• Log P: 2.7700822
• 摩尔折射率: 72.7339 cm^3
• 极化性: 26.232967 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false