4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 13184
• 分子式: C7H7N3S2
• 平均质量: 197.28058
• 单一同位素质量: 197.00813924
• SMILES: n1(c(nnc1S)c1sccc1)C
• Canonical SMILES: Cn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
• InChIKey: GTZYOWSGQWQEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-methyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• 别名: 4-Methyl-5-(thien-2-yl)-4H-1,2,4-triazole-3-thiol; 4-methyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol; 4-methyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol; 4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

登记号

• CAS号: 68744-66-1
• MDL号: MFCD00085140
• PubChem SID: 160976491
• PubChem CID: 721926

理论计算性质

• Acid pKa: 7.7722783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6951277
• LogD (pH = 7.4): 1.5506117
• Log P: 1.6973757
• 摩尔折射率: 63.6003 cm^3
• 极化性: 20.041054 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.217

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%