5-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 240071
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: n1(c(c2c([N+](=O)[O-])c(ccc2)C)nnc1S)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(S)nnc1c1cccc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C13H14N4O2S/c1-8(2)7-16-12(14-15-13(16)20)10-6-4-5-9(3)11(10)17(18)19/h4-6H,1,7H2,2-3H3,(H,15,20)
• InChIKey: PUBFRHXTIKNIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-1,2,4-triazole-3-thiol
• 别名: 5-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD01408833
• PubChem SID: 164295981
• PubChem CID: 764375

理论计算性质

• Acid pKa: 7.6284857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3451211
• LogD (pH = 7.4): 3.1561136
• Log P: 3.3482442
• 摩尔折射率: 92.521 cm^3
• 极化性: 30.36441 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.332

产品相关信息

• 纯度: 95%