3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride

• ChemBase编号: 811087
• 分子式: C4H9ClN4O
• 平均质量: 164.59346
• 单一同位素质量: 164.04648861
• SMILES: Cl.n1[nH]c(=O)[nH]c1CNC
• Canonical SMILES: CNCc1n[nH]c(=O)[nH]1.Cl
• InChI: InChI=1S/C4H8N4O.ClH/c1-5-2-3-6-4(9)8-7-3;/h5H,2H2,1H3,(H2,6,7,8,9);1H
• InChIKey: LQKALELIIHGVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
• IUPAC传统名: 5-[(methylamino)methyl]-2,4-dihydro-1,2,4-triazol-3-one hydrochloride
• 别名: 5-METHYLAMINOMETHYL-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE HYDROCHLORIDE

理论计算性质

• Acid pKa: 5.991755
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8102143
• LogD (pH = 7.4): -2.2186837
• Log P: -2.2449586
• 摩尔折射率: 31.2999 cm^3
• 极化性: 12.043969 Å^3
• 极化表面积: 65.52 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%