5-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 59239
• 分子式: C3H5N3S
• 平均质量: 115.1569
• 单一同位素质量: 115.02041818
• SMILES: n1c(nc([nH]1)S)C
• Canonical SMILES: Cc1n[nH]c(n1)S
• InChI: InChI=1S/C3H5N3S/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)
• InChIKey: OUZCWDMJTKYHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4H-1,2,4-triazole-3-thiol; 3-methyl-1H-1,2,4-triazole-5-thiol
• IUPAC传统名: 5-methyl-4H-1,2,4-triazole-3-thiol; 5-methyl-2H-1,2,4-triazole-3-thiol
• 别名: 5-methyl-4H-1,2,4-triazole-3-thiol; 3-Methyl-1H-1,2,4-triazole-5-thiol

登记号

• CAS号: 7271-44-5
• MDL号: MFCD00461653; MFCD00137841; MFCD00179327
• PubChem SID: 162064002
• PubChem CID: 1538728

理论计算性质

• Acid pKa: 7.529751
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.2097798
• LogD (pH = 7.4): -0.43405432
• Log P: -0.20515396
• 摩尔折射率: 31.1528 cm^3
• 极化性: 11.124812 Å^3
• 极化表面积: 41.57 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

• 疏水性(logP): 0.01

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 98%