3-(1H-1,2,4-triazol-1-yl)propan-1-amine dihydrochloride

• ChemBase编号: 143948
• 分子式: C5H12Cl2N4
• 平均质量: 199.08158
• 单一同位素质量: 198.04390176
• SMILES: c1ncn(n1)CCCN.Cl.Cl
• Canonical SMILES: NCCCn1ncnc1.Cl.Cl
• InChI: InChI=1S/C5H10N4.2ClH/c6-2-1-3-9-5-7-4-8-9;;/h4-5H,1-3,6H2;2*1H
• InChIKey: BMJQQUUJHMCHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,4-triazol-1-yl)propan-1-amine dihydrochloride
• IUPAC传统名: 3-(1,2,4-triazol-1-yl)propan-1-amine dihydrochloride
• 别名: 3-(1H-1,2,4-Triazol-1-yl)propan-1-amine dihydrochloride

登记号

• MDL号: MFCD18071194
• PubChem SID: 162238165
• PubChem CID: 53398793

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.048554
• LogD (pH = 7.4): -3.6873164
• Log P: -1.0224378
• 摩尔折射率: 46.9507 cm^3
• 极化性: 13.234074 Å^3
• 极化表面积: 56.73 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): C5H12Cl2N4

详细说明

Sigma Aldrich - CBR00626

Other Notes
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