5-tert-butyl-4H-1,2,4-triazole-3-carbaldehyde

• ChemBase编号: 803207
• 分子式: C7H11N3O
• 平均质量: 153.18174
• 单一同位素质量: 153.09021199
• SMILES: n1nc([nH]c1C(C)(C)C)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)C(C)(C)C
• InChI: InChI=1S/C7H11N3O/c1-7(2,3)6-8-5(4-11)9-10-6/h4H,1-3H3,(H,8,9,10)
• InChIKey: CICBEUXFAPTXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4H-1,2,4-triazole-3-carbaldehyde
• IUPAC传统名: 5-tert-butyl-4H-1,2,4-triazole-3-carbaldehyde
• 别名: 5-TERT-BUTYL-4H-1,2,4-TRIAZOLE-3-CARBALDEHYDE

理论计算性质

• Acid pKa: 7.846942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.19385
• LogD (pH = 7.4): 1.0815613
• Log P: 1.1956654
• 摩尔折射率: 43.4201 cm^3
• 极化性: 15.487477 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%