1-methyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 408201
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: c1(ncnn1C)COC(C(F)(F)F)c1ccccc1
• Canonical SMILES: Cn1ncnc1COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C12H12F3N3O/c1-18-10(16-8-17-18)7-19-11(12(13,14)15)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
• InChIKey: FQVIEKAALNAIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-methyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1,2,4-triazole
• 别名: 1-methyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-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): 2.4028401
• LogD (pH = 7.4): 2.4028654
• Log P: 2.402866
• 摩尔折射率: 74.7625 cm^3
• 极化性: 23.190304 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.57
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5