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

• ChemBase编号: 27734
• 分子式: C10H13N3S2
• 平均质量: 239.36032
• 单一同位素质量: 239.05508943
• SMILES: n1(c(c2cc(sc2)C)nnc1S)C(C)C
• Canonical SMILES: Cc1scc(c1)c1nnc(n1C(C)C)S
• InChI: InChI=1S/C10H13N3S2/c1-6(2)13-9(11-12-10(13)14)8-4-7(3)15-5-8/h4-6H,1-3H3,(H,12,14)
• InChIKey: HFRVQGIAFXHNGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03423418
• PubChem SID: 160991041
• PubChem CID: 4635033

理论计算性质

• Acid pKa: 8.037935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1186574
• LogD (pH = 7.4): 3.0336752
• Log P: 3.1199133
• 摩尔折射率: 78.0399 cm^3
• 极化性: 25.466064 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