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

• ChemBase编号: 803212
• 分子式: C10H9N3O
• 平均质量: 187.19796
• 单一同位素质量: 187.07456192
• SMILES: n1nc([nH]c1c1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C10H9N3O/c1-7-2-4-8(5-3-7)10-11-9(6-14)12-13-10/h2-6H,1H3,(H,11,12,13)
• InChIKey: CWEVJRZCUGPQQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 7.1778913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8032898
• LogD (pH = 7.4): 1.4658424
• Log P: 1.8112558
• 摩尔折射率: 65.4198 cm^3
• 极化性: 20.2007 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%