1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine hydrate trihydrochloride

• ChemBase编号: 144284
• 分子式: C8H20Cl3N5O
• 平均质量: 308.6363
• 单一同位素质量: 307.07334333
• SMILES: c1ncn(n1)CCN1CCNCC1.O.Cl.Cl.Cl
• Canonical SMILES: N1CCN(CC1)CCn1ncnc1.O.Cl.Cl.Cl
• InChI: InChI=1S/C8H15N5.3ClH.H2O/c1-3-12(4-2-9-1)5-6-13-8-10-7-11-13;;;;/h7-9H,1-6H2;3*1H;1H2
• InChIKey: WIRWEUIIQNHQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine hydrate trihydrochloride
• IUPAC传统名: 1-[2-(1,2,4-triazol-1-yl)ethyl]piperazine hydrate trihydrochloride
• 别名: 1-[2-(1H-1,2,4-Triazol-1-yl)ethyl]piperazine trihydrochloride hydrate

登记号

• MDL号: MFCD13193941
• PubChem SID: 162238499
• PubChem CID: 53398989

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9615893
• LogD (pH = 7.4): -2.6350377
• Log P: -0.8026976
• 摩尔折射率: 62.91 cm^3
• 极化性: 19.551401 Å^3
• 极化表面积: 45.98 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): C8H20Cl3N5O

详细说明

Sigma Aldrich - CBR01078

Other Notes
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