5-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-carbaldehyde

• ChemBase编号: 803220
• 分子式: C10H6F3N3O
• 平均质量: 241.1693496
• 单一同位素质量: 241.04629649
• SMILES: n1nc([nH]c1c1cc(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O/c11-10(12,13)7-3-1-2-6(4-7)9-14-8(5-17)15-16-9/h1-5H,(H,14,15,16)
• InChIKey: RBRPYQCJDLBEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-carbaldehyde
• IUPAC传统名: 5-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-carbaldehyde
• 别名: 5-[3-(TRIFLUOROMETHYL)PHENYL]-4H-1,2,4-TRIAZOLE-3-CARBALDEHYDE

理论计算性质

• Acid pKa: 7.1089334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.166376
• LogD (pH = 7.4): 1.7983954
• Log P: 2.1756828
• 摩尔折射率: 66.3523 cm^3
• 极化性: 19.664843 Å^3
• 极化表面积: 58.64 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%