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

• ChemBase编号: 143842
• 分子式: C7H16Cl2N4
• 平均质量: 227.13474
• 单一同位素质量: 226.07520189
• SMILES: CCCn1cnnc1CNC.Cl.Cl
• Canonical SMILES: CCCn1cnnc1CNC.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-3-4-11-6-9-10-7(11)5-8-2;;/h6,8H,3-5H2,1-2H3;2*1H
• InChIKey: UKNNWSIIOMKECH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18483405
• PubChem SID: 162238059
• PubChem CID: 47000734

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4836187
• LogD (pH = 7.4): -0.8097449
• Log P: -0.37115416
• 摩尔折射率: 45.9733 cm^3
• 极化性: 16.914698 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H16Cl2N4

详细说明

Sigma Aldrich - CBR00649

Other Notes
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