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

• ChemBase编号: 27766
• 分子式: C12H15N3S2
• 平均质量: 265.3976
• 单一同位素质量: 265.0707395
• SMILES: c1(c2c3c(sc2)CC(CC3)C)n(c(nn1)S)C
• Canonical SMILES: CC1CCc2c(C1)scc2c1nnc(n1C)S
• InChI: InChI=1S/C12H15N3S2/c1-7-3-4-8-9(6-17-10(8)5-7)11-13-14-12(16)15(11)2/h6-7H,3-5H2,1-2H3,(H,14,16)
• InChIKey: VBOIFDWYRLZSDB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03423446
• PubChem SID: 160991073
• PubChem CID: 4634317

理论计算性质

• Acid pKa: 8.100556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5712879
• LogD (pH = 7.4): 3.4966958
• Log P: 3.5723822
• 摩尔折射率: 85.7851 cm^3
• 极化性: 28.336885 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 1
• 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