(5Z)-4-amino-5-hydrazinylidene-1,2,4-triazolidine-3-thione

• ChemBase编号: 160167
• 分子式: C2H6N6S
• 平均质量: 146.17424
• 单一同位素质量: 146.03746522
• SMILES: [nH]1/c(=N\N)/n(c(=S)[nH]1)N
• Canonical SMILES: Nn1/c(=N/N)/[nH][nH]c1=S
• InChI: InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)
• InChIKey: RDIMQHBOTMWMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-4-amino-5-hydrazinylidene-1,2,4-triazolidine-3-thione
• IUPAC传统名: (5Z)-4-amino-5-hydrazinylidene-1,2,4-triazolidine-3-thione
• 别名: 4-Amino-5-hydrazono-[1,2,4]triazolidine-3-thione; 4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole

登记号

• CAS号: 1750-12-5
• PubChem SID: 162254302
• PubChem CID: 2723946

理论计算性质

• Acid pKa: 9.026069
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.47624424
• LogD (pH = 7.4): -0.48377675
• Log P: -0.47448575
• 摩尔折射率: 49.4163 cm^3
• 极化性: 14.159153 Å^3
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White to Beige solid
• 熔点: 211-213°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A611170

A reagent for the determination of aldehydes and other reactive chemicals.

参考文献

• Dickinson, R.G. and Jacobsen,N.W. : Chem. Commun., 1719, (1970)
• Del Nozal, M.J. et al.: J. Liq. Chromatography, 16, 1105 (1970)