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

• ChemBase编号: 27760
• 分子式: C12H17N3S2
• 平均质量: 267.41348
• 单一同位素质量: 267.08638956
• SMILES: c1(c2c(c(sc2)C)CC)n(c(nn1)S)C(C)C
• Canonical SMILES: CCc1c(C)scc1c1nnc(n1C(C)C)S
• InChI: InChI=1S/C12H17N3S2/c1-5-9-8(4)17-6-10(9)11-13-14-12(16)15(11)7(2)3/h6-7H,5H2,1-4H3,(H,14,16)
• InChIKey: IUTDFVXNYJWPIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03423439
• PubChem SID: 160991067
• PubChem CID: 25219016

理论计算性质

• Acid pKa: 8.205493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0770373
• LogD (pH = 7.4): 4.017298
• Log P: 4.0779033
• 摩尔折射率: 87.6821 cm^3
• 极化性: 29.063068 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 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