5-(4,5-dimethylthiophen-3-yl)-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27755
• 分子式: C11H15N3S2
• 平均质量: 253.3869
• 单一同位素质量: 253.0707395
• SMILES: c1(c2c(c(sc2)C)C)n(c(nn1)S)C(C)C
• Canonical SMILES: Cc1scc(c1C)c1nnc(n1C(C)C)S
• InChI: InChI=1S/C11H15N3S2/c1-6(2)14-10(12-13-11(14)15)9-5-16-8(4)7(9)3/h5-6H,1-4H3,(H,13,15)
• InChIKey: YEYHOIHKPPZEQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,5-dimethylthiophen-3-yl)-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4,5-dimethylthiophen-3-yl)-4-isopropyl-1,2,4-triazole-3-thiol
• 别名: 5-(4,5-Dimethylthien-3-yl)-4-isopropyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03423435
• PubChem SID: 160991062
• PubChem CID: 17310922

理论计算性质

• Acid pKa: 8.174901
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6324084
• LogD (pH = 7.4): 3.5686462
• Log P: 3.6333349
• 摩尔折射率: 83.0811 cm^3
• 极化性: 27.22279 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false