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

• ChemBase编号: 803216
• 分子式: C9H6FN3O
• 平均质量: 191.1618432
• 单一同位素质量: 191.04949005
• SMILES: n1nc([nH]c1c1cc(ccc1)F)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1cccc(c1)F
• InChI: InChI=1S/C9H6FN3O/c10-7-3-1-2-6(4-7)9-11-8(5-14)12-13-9/h1-5H,(H,11,12,13)
• InChIKey: SKQVCDQYDMEPOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 7.066167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4302874
• LogD (pH = 7.4): 1.0430892
• Log P: 1.4405364
• 摩尔折射率: 60.595 cm^3
• 极化性: 18.146788 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%