4-[2-ethoxy-5-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 497782
• 分子式: C11H10F3N3O
• 平均质量: 257.2118096
• 单一同位素质量: 257.07759662
• SMILES: n1(c2cc(C(F)(F)F)ccc2OCC)cnnc1
• Canonical SMILES: CCOc1ccc(cc1n1cnnc1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3O/c1-2-18-10-4-3-8(11(12,13)14)5-9(10)17-6-15-16-7-17/h3-7H,2H2,1H3
• InChIKey: PPTYVTDAPSPWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 4-[2-ethoxy-5-(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): 1.8528137
• LogD (pH = 7.4): 1.8529422
• Log P: 1.8529438
• 摩尔折射率: 71.4081 cm^3
• 极化性: 22.05434 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: 2.19
• LOG S: -2.94
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3