2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid

• ChemBase编号: 293503
• 分子式: C5H7N3O2
• 平均质量: 141.12798
• 单一同位素质量: 141.05382648
• SMILES: Cc1nnc(CC(=O)O)[nH]1
• Canonical SMILES: Cc1nnc([nH]1)CC(=O)O
• InChI: InChI=1S/C5H7N3O2/c1-3-6-4(8-7-3)2-5(9)10/h2H2,1H3,(H,9,10)(H,6,7,8)
• InChIKey: RIRHAWIZPRZONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid; 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetic acid; 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetic acid
• IUPAC传统名: (5-methyl-2H-1,2,4-triazol-3-yl)acetic acid; (5-methyl-4H-1,2,4-triazol-3-yl)acetic acid; (5-methyl-1H-1,2,4-triazol-3-yl)acetic acid
• 别名: (3-methyl-1H-1,2,4-triazol-5-yl)acetic acid; 2-(5-Methyl-4H-1,2,4-triazol-3-yl)acetic acid; (5-METHYL-2H-[1,2,4]TRIAZOL-3-YL)-ACETIC ACID; 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetic acid

登记号

• CAS号: 720706-28-5
• MDL号: MFCD05864547
• PubChem SID: 180679034
• PubChem CID: 7019477

理论计算性质

• Acid pKa: 3.425219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9124179
• LogD (pH = 7.4): -3.2641728
• Log P: -0.0027775557
• 摩尔折射率: 34.3287 cm^3
• 极化性: 12.360746 Å^3
• 极化表面积: 78.87 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: 95+%; 98%