[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine dihydrochloride

• ChemBase编号: 143916
• 分子式: C6H14Cl2N4
• 平均质量: 213.10816
• 单一同位素质量: 212.05955183
• SMILES: CCn1cnnc1CNC.Cl.Cl
• Canonical SMILES: CNCc1nncn1CC.Cl.Cl
• InChI: InChI=1S/C6H12N4.2ClH/c1-3-10-5-8-9-6(10)4-7-2;;/h5,7H,3-4H2,1-2H3;2*1H
• InChIKey: ZVIQRXFHFIGABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amine dihydrochloride
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amine dihydrochloride
• 别名: 1-(4-Ethyl-4H-1,2,4-triazol-3-yl)-N-methylmethanamine dihydrochloride

登记号

• MDL号: MFCD18071198
• PubChem SID: 162238133
• PubChem CID: 53398802

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0063581
• LogD (pH = 7.4): -1.3324171
• Log P: -0.8936766
• 摩尔折射率: 41.4493 cm^3
• 极化性: 15.076593 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H14Cl2N4

详细说明

Sigma Aldrich - CBR00648

Other Notes
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