5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 234419
• 分子式: C13H17N3S2
• 平均质量: 279.42418
• 单一同位素质量: 279.08638956
• SMILES: c1(n(c(nn1)S)C)c1sc2c(c1)CC(CC2)CC
• Canonical SMILES: CCC1CCc2c(C1)cc(s2)c1nnc(n1C)S
• InChI: InChI=1S/C13H17N3S2/c1-3-8-4-5-10-9(6-8)7-11(18-10)12-14-15-13(17)16(12)2/h7-8H,3-6H2,1-2H3,(H,15,17)
• InChIKey: HSHTXISCXNCFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazole-3-thiol
• 别名: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06356495
• PubChem SID: 164290329
• PubChem CID: 3865267

理论计算性质

• Acid pKa: 7.9934235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0122952
• LogD (pH = 7.4): 3.9191368
• Log P: 4.013657
• 摩尔折射率: 90.1702 cm^3
• 极化性: 30.18461 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

理化性质

• 疏水性(logP): 4.364

产品相关信息

• 纯度: 95%