3-(thiophen-3-ylmethyl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 656329
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: n1c(onc1Cc1cscc1)C(Cn1ncnc1)C
• Canonical SMILES: CC(c1onc(n1)Cc1cscc1)Cn1cncn1
• InChI: InChI=1S/C12H13N5OS/c1-9(5-17-8-13-7-14-17)12-15-11(16-18-12)4-10-2-3-19-6-10/h2-3,6-9H,4-5H2,1H3
• InChIKey: QNHXFPYJKHALSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophen-3-ylmethyl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(thiophen-3-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
• 别名: 5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-(3-thienylmethyl)-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.32

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0555205
• LogD (pH = 7.4): 2.0557632
• Log P: 2.055766
• 摩尔折射率: 84.4172 cm^3
• 极化性: 26.421276 Å^3
• 极化表面积: 69.63 Å^2