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

• ChemBase编号: 144111
• 分子式: C7H16Cl2N4O
• 平均质量: 243.13414
• 单一同位素质量: 242.07011651
• SMILES: CNCc1nncn1CCOC.Cl.Cl
• Canonical SMILES: CNCc1nncn1CCOC.Cl.Cl
• InChI: InChI=1S/C7H14N4O.2ClH/c1-8-5-7-10-9-6-11(7)3-4-12-2;;/h6,8H,3-5H2,1-2H3;2*1H
• InChIKey: CSVBKWKQBGWLEY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18071199
• PubChem SID: 162238328
• PubChem CID: 53398803

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4080372
• LogD (pH = 7.4): -1.7347485
• Log P: -1.2974601
• 摩尔折射率: 47.7442 cm^3
• 极化性: 17.630207 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H16Cl2N4O

详细说明

Sigma Aldrich - CBR00652

Other Notes
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