5-[(2-aminoethyl)sulfanyl]-1H-1,2,4-triazole dihydrochloride

• ChemBase编号: 143713
• 分子式: C4H10Cl2N4S
• 平均质量: 217.12
• 单一同位素质量: 216.0003227
• SMILES: c1nc([nH]n1)SCCN.Cl.Cl
• Canonical SMILES: NCCSc1ncn[nH]1.Cl.Cl
• InChI: InChI=1S/C4H8N4S.2ClH/c5-1-2-9-4-6-3-7-8-4;;/h3H,1-2,5H2,(H,6,7,8);2*1H
• InChIKey: WUJXDXIKLVNPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-aminoethyl)sulfanyl]-1H-1,2,4-triazole dihydrochloride
• IUPAC传统名: 3-[(2-aminoethyl)sulfanyl]-2H-1,2,4-triazole dihydrochloride
• 别名: 2-(1H-1,2,4-Triazol-5-ylthio)ethanamine dihydrochloride

登记号

• MDL号: MFCD13193935
• PubChem SID: 162237930
• PubChem CID: 53398798

理论计算性质

• Acid pKa: 7.363878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0033214
• LogD (pH = 7.4): -1.8589268
• Log P: -1.6759654
• 摩尔折射率: 39.3047 cm^3
• 极化性: 14.552397 Å^3
• 极化表面积: 67.59 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): C4H10Cl2N4S

详细说明

Sigma Aldrich - CBR00641

Other Notes
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