5-[1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 233896
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)OC)C(N(C)C)CC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1C(N(C)C)CC
• InChI: InChI=1S/C14H20N4OS/c1-5-12(17(2)3)13-15-16-14(20)18(13)10-6-8-11(19-4)9-7-10/h6-9,12H,5H2,1-4H3,(H,16,20)
• InChIKey: UTPHCUBHEWXMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
• 别名: 5-[1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06335076
• PubChem SID: 164289806
• PubChem CID: 5169131

理论计算性质

• Acid pKa: 7.9865484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10373674
• LogD (pH = 7.4): 1.5041941
• Log P: 1.4389709
• 摩尔折射率: 95.0565 cm^3
• 极化性: 32.849804 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.073

产品相关信息

• 纯度: 95%