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

• ChemBase编号: 693565
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: n1(c(nnc1)C(OC)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(c1nncn1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H12F3N3O/c1-8(19-2)11-17-16-7-18(11)10-5-3-4-9(6-10)12(13,14)15/h3-8H,1-2H3
• InChIKey: CGSIOQLERNTLMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1714709
• LogD (pH = 7.4): 2.171514
• Log P: 2.1715145
• 摩尔折射率: 75.5843 cm^3
• 极化性: 23.870008 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.18
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3