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

• ChemBase编号: 27918
• 分子式: C8H8N4S
• 平均质量: 192.24092
• 单一同位素质量: 192.04696728
• SMILES: n1(c(nnc1S)c1cnccc1)C
• Canonical SMILES: Cn1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-3-2-4-9-5-6/h2-5H,1H3,(H,11,13)
• InChIKey: FTWADHGHCZRHFC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 3652-31-1
• MDL号: MFCD00798376
• PubChem SID: 160991225
• PubChem CID: 757582

理论计算性质

• Acid pKa: 7.6792245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6886216
• LogD (pH = 7.4): 0.5273771
• Log P: 0.7025552
• 摩尔折射率: 64.5535 cm^3
• 极化性: 20.464539 Å^3
• 极化表面积: 43.6 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): -1.136

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%