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

• ChemBase编号: 803206
• 分子式: C4H2F3N3O
• 平均质量: 165.0733896
• 单一同位素质量: 165.01499636
• SMILES: n1nc([nH]c1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C4H2F3N3O/c5-4(6,7)3-8-2(1-11)9-10-3/h1H,(H,8,9,10)
• InChIKey: JFKOOQUKAXXRON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.5848303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13392517
• LogD (pH = 7.4): -0.37856272
• Log P: 0.5284575
• 摩尔折射率: 30.7279 cm^3
• 极化性: 9.9770565 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%