ethyl 1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylate

• ChemBase编号: 796289
• 分子式: C12H10F3N3O2
• 平均质量: 285.2219096
• 单一同位素质量: 285.07251124
• SMILES: n1(nc(nc1)C(=O)OCC)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ncn(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c1-2-20-11(19)10-16-7-18(17-10)9-5-3-4-8(6-9)12(13,14)15/h3-7H,2H2,1H3
• InChIKey: RHJKBQPPUGZIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
• 别名: Ethyl 1-(3-(trifluoroMethyl)phenyl)-1H-1,2,4-triazole-3-carboxylate

登记号

• CAS号: 1245643-77-9

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8768313
• LogD (pH = 7.4): 2.8768313
• Log P: 2.8768313
• 摩尔折射率: 66.0023 cm^3
• 极化性: 24.031525 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%