1-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine

• ChemBase编号: 271843
• 分子式: C5H10N4
• 平均质量: 126.1597
• 单一同位素质量: 126.09054634
• SMILES: n1c([nH]nc1C)C(N)C
• Canonical SMILES: Cc1n[nH]c(n1)C(N)C
• InChI: InChI=1S/C5H10N4/c1-3(6)5-7-4(2)8-9-5/h3H,6H2,1-2H3,(H,7,8,9)
• InChIKey: RVFCWTOXJWOHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine; 1-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC传统名: 1-(5-methyl-2H-1,2,4-triazol-3-yl)ethanamine; 1-(5-methyl-4H-1,2,4-triazol-3-yl)ethanamine
• 别名: 1-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine; (1S)-1-(5-methyl-4H-1,2,4-triazol-3-yl)ethanamine; 1-(5-methyl-4H-1,2,4-triazol-3-yl)ethanamine

登记号

• CAS号: 518066-19-8
• MDL号: MFCD20502944; MFCD08669768
• PubChem SID: 164327753
• PubChem CID: 44721403

理论计算性质

• Acid pKa: 10.549809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7682338
• LogD (pH = 7.4): -2.1461658
• Log P: -1.214912
• 摩尔折射率: 35.964 cm^3
• 极化性: 13.243657 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.751

产品相关信息

• 纯度: 95%; 98%