4-[1-methyl-3-(4-methylthiophen-3-yl)-1H-1,2,4-triazol-5-yl]morpholine

• ChemBase编号: 621287
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: n1c(nn(c1N1CCOCC1)C)c1c(csc1)C
• Canonical SMILES: Cc1cscc1c1nc(n(n1)C)N1CCOCC1
• InChI: InChI=1S/C12H16N4OS/c1-9-7-18-8-10(9)11-13-12(15(2)14-11)16-3-5-17-6-4-16/h7-8H,3-6H2,1-2H3
• InChIKey: GXPVJOYIRXVXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-3-(4-methylthiophen-3-yl)-1H-1,2,4-triazol-5-yl]morpholine
• IUPAC传统名: 4-[2-methyl-5-(4-methylthiophen-3-yl)-1,2,4-triazol-3-yl]morpholine
• 别名: 4-[1-methyl-3-(4-methyl-3-thienyl)-1H-1,2,4-triazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8633616
• LogD (pH = 7.4): 2.8634334
• Log P: 2.8634343
• 摩尔折射率: 94.67 cm^3
• 极化性: 27.200024 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.97
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 2