1-methyl-1H-1,2,4-triazol-3-amine hydrochloride

• ChemBase编号: 144184
• 分子式: C3H7ClN4
• 平均质量: 134.56748
• 单一同位素质量: 134.03592392
• SMILES: Cn1cnc(n1)N.Cl
• Canonical SMILES: Cn1cnc(n1)N.Cl
• InChI: InChI=1S/C3H6N4.ClH/c1-7-2-5-3(4)6-7;/h2H,1H3,(H2,4,6);1H
• InChIKey: PSHNLOQTZVNZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H-1,2,4-triazol-3-amine hydrochloride
• IUPAC传统名: 1-methyl-1,2,4-triazol-3-amine hydrochloride
• 别名: 1-Methyl-1H-1,2,4-triazol-3-amine hydrochloride

登记号

• MDL号: MFCD07781115
• PubChem SID: 162238401
• PubChem CID: 45075172

理论计算性质

• Acid pKa: 15.393488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4358126
• LogD (pH = 7.4): -0.43555698
• Log P: -0.4355537
• 摩尔折射率: 38.7819 cm^3
• 极化性: 9.204008 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C3H7ClN4

详细说明

Sigma Aldrich - CBR00751

Other Notes
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