1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride

• ChemBase编号: 144376
• 分子式: C6H13ClN4
• 平均质量: 176.64722
• 单一同位素质量: 176.08287412
• SMILES: CCn1cnnc1C(C)N.Cl
• Canonical SMILES: CCn1cnnc1C(N)C.Cl
• InChI: InChI=1S/C6H12N4.ClH/c1-3-10-4-8-9-6(10)5(2)7;/h4-5H,3,7H2,1-2H3;1H
• InChIKey: ZNTHYMUJHYFTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
• IUPAC传统名: 1-(4-ethyl-1,2,4-triazol-3-yl)ethanamine hydrochloride
• 别名: 1-(4-Ethyl-4H-1,2,4-triazol-3-yl)ethanamine hydrochloride

登记号

• MDL号: MFCD18428101
• PubChem SID: 162238591
• PubChem CID: 53398958

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.262225
• LogD (pH = 7.4): -1.5812744
• Log P: -0.7574927
• 摩尔折射率: 41.1686 cm^3
• 极化性: 15.076402 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H13ClN4

详细说明

Sigma Aldrich - CBR01028

Analysis Note
may contain up to 2 eq HCl
Other Notes
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Legal Information
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