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

• ChemBase编号: 803134
• 分子式: C10H6F3N3O
• 平均质量: 241.1693496
• 单一同位素质量: 241.04629649
• SMILES: n1(nnc(c1)C=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1nnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O/c11-10(12,13)7-2-1-3-9(4-7)16-5-8(6-17)14-15-16/h1-6H
• InChIKey: GEXUZTOOEUEWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC传统名: 1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carbaldehyde
• 别名: 1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-1,2,3-TRIAZOLE-4-CARBALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9430823
• LogD (pH = 7.4): 2.9430823
• Log P: 2.9430823
• 摩尔折射率: 54.9492 cm^3
• 极化性: 19.656565 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%