1-ethyl-1H-1,2,4-triazol-5-amine hydrochloride

• ChemBase编号: 144146
• 分子式: C4H9ClN4
• 平均质量: 148.59406
• 单一同位素质量: 148.05157399
• SMILES: CCn1c(ncn1)N.Cl
• Canonical SMILES: CCn1ncnc1N.Cl
• InChI: InChI=1S/C4H8N4.ClH/c1-2-8-4(5)6-3-7-8;/h3H,2H2,1H3,(H2,5,6,7);1H
• InChIKey: IFNIXWDZBBCGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1H-1,2,4-triazol-5-amine hydrochloride
• IUPAC传统名: 2-ethyl-1,2,4-triazol-3-amine hydrochloride
• 别名: 1-Ethyl-1H-1,2,4-triazol-5-amine hydrochloride

登记号

• MDL号: MFCD13186134
• PubChem SID: 162238363
• PubChem CID: 53398856

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12232295
• LogD (pH = 7.4): -0.07393703
• Log P: -0.073281765
• 摩尔折射率: 43.0578 cm^3
• 极化性: 11.02678 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C4H9ClN4

详细说明

Sigma Aldrich - CBR00782

Other Notes
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