5-[(2-aminoethyl)sulfanyl]-1-methyl-1H-1,2,3,4-tetrazole hydrochloride

• ChemBase编号: 143755
• 分子式: C4H10ClN5S
• 平均质量: 195.6737
• 单一同位素质量: 195.03454403
• SMILES: Cn1c(nnn1)SCCN.Cl
• Canonical SMILES: NCCSc1nnnn1C.Cl
• InChI: InChI=1S/C4H9N5S.ClH/c1-9-4(6-7-8-9)10-3-2-5;/h2-3,5H2,1H3;1H
• InChIKey: GJRXRCHMBVOGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-aminoethyl)sulfanyl]-1-methyl-1H-1,2,3,4-tetrazole hydrochloride
• IUPAC传统名: 5-[(2-aminoethyl)sulfanyl]-1-methyl-1,2,3,4-tetrazole hydrochloride
• 别名: 2-[(1-Methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride

登记号

• MDL号: MFCD13193876
• PubChem SID: 162237972
• PubChem CID: 53398857

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3701842
• LogD (pH = 7.4): -2.3638082
• Log P: -0.39149037
• 摩尔折射率: 53.9198 cm^3
• 极化性: 15.488941 Å^3
• 极化表面积: 69.62 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): C4H10ClN5S

详细说明

Sigma Aldrich - CBR00786

Other Notes
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