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

• ChemBase编号: 27767
• 分子式: C13H17N3S2
• 平均质量: 279.42418
• 单一同位素质量: 279.08638956
• SMILES: c1(c2c3c(sc2)CC(CC3)C)n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1csc2c1CCC(C2)C
• InChI: InChI=1S/C13H17N3S2/c1-3-16-12(14-15-13(16)17)10-7-18-11-6-8(2)4-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,17)
• InChIKey: UYBKIDBXIWDHQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03075393
• PubChem SID: 160991074
• PubChem CID: 4558276

理论计算性质

• Acid pKa: 8.139112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.928187
• LogD (pH = 7.4): 3.8594043
• Log P: 3.9291902
• 摩尔折射率: 90.5337 cm^3
• 极化性: 30.176828 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