5-[(2-aminoethyl)sulfanyl]-1H-1,2,3-triazole hydrochloride

• ChemBase编号: 144384
• 分子式: C4H9ClN4S
• 平均质量: 180.65906
• 单一同位素质量: 180.02364499
• SMILES: c1c([nH]nn1)SCCN.Cl
• Canonical SMILES: NCCSc1cnn[nH]1.Cl
• InChI: InChI=1S/C4H8N4S.ClH/c5-1-2-9-4-3-6-8-7-4;/h3H,1-2,5H2,(H,6,7,8);1H
• InChIKey: MNQXLDVYTVNYHQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18428093
• PubChem SID: 162238599
• PubChem CID: 53398948

理论计算性质

• Acid pKa: 7.519519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3311107
• LogD (pH = 7.4): -2.1962059
• Log P: -1.8968915
• 摩尔折射率: 38.2676 cm^3
• 极化性: 14.546017 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): C4H9ClN4S

详细说明

Sigma Aldrich - CBR01009

Analysis Note
may contain up to 1.5 eq HCl
Other Notes
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