4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 822990
• 分子式: C10H10F3N3OS
• 平均质量: 277.2661096
• 单一同位素质量: 277.04966762
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)Cc1sccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1cccs1)CCC(F)(F)F
• InChI: InChI=1S/C10H10F3N3OS/c11-10(12,13)4-3-8-14-15-9(17)16(8)6-7-2-1-5-18-7/h1-2,5H,3-4,6H2,(H,15,17)
• InChIKey: GRAZOENSIWVWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(thiophen-2-ylmethyl)-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-thienylmethyl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.732249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6364148
• LogD (pH = 7.4): 2.634574
• Log P: 2.6364381
• 摩尔折射率: 59.576 cm^3
• 极化性: 21.958279 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.96
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4