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1-[2-(2,4-二氟苯基)-2,3-环氧基丙基]-1H-1,2,4-噻唑 | 86386-76-7

1-[2-(2,4-二氟苯基)-2,3-环氧基丙基]-1H-1,2,4-噻唑结构式图片|86386-76-7结构式图片
1-[2-(2,4-二氟苯基)-2,3-环氧基丙基]-1H-1,2,4-噻唑
1-2-(2,4-Difluorophenyl)-2,3-epoxypropyl-1H-1,2,4-triazole
86386-76-7
C11H9F2N3O
237.20500
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:1-[2-(2,4-二氟苯基)-2,3-环氧基丙基]-1H-1,2,4-噻唑结构式
10130921
名称和标识符
InChIKey UIXQTZYZQHYHRL-UHFFFAOYSA-N
Inchi InChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2
SMILES C1C(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
别名信息
- 中文别名 -
  • 1-[[2-(2,4-二氟苯基)-2-环氧乙烷]甲基]-1H-1,2,4-三唑
  • 1-[2-(2,4-二氟苯基)-2,3-环氧基丙基]-1H-1,2,4-噻唑
- 英文别名 -
  • 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1h-1,2,4-triazole
  • 1-(2-(2,4-difluorophenyl)oxiran-2-yl)methyl-1H-1,2,4-triazole
  • 1,2-epoxy-2-(2,4-difluorophenyl)-3-
  • 1-[[2-(2,4-difluorophenyl)oxiranyl]methyl]-1H-1,2,4-triazole
  • 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane
  • 2-(2,4-Difluorophenyl)-2-[(1H-1,2,4-triazol-1-yl)Methyl]oxirane
  • 2-[(1H-1,2,4-triazol-1-yl)methyl]-2-(2,4-difluorophenyl)oxirane
  • Fluconazole Epoxy IMpurity
  • l-[2-(2,4-Difluoro Phenyl)Oxiranyl] Methyl-lH-1,2,4-Triazole
  • 1-((2-(2,4-Difluorophenyl)oxiranyl)methyl)-1H-1,2,4-triazole
  • TQR1066
  • AKOS005266338
  • FT-0728385
  • 2-(2,4-Difluorophenyl)-2-((1H-1,2,4-triazol-1-yl)methyl)oxirane
  • 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl-methyl)oxirane
  • 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)oxirane
  • FLUCONAZOLE IMPURITY G [WHO-IP]
  • 2-(2,4-difluorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-oxirane
  • 86386-76-7
  • UNII-616851VAC8
  • 1-[2-(2,4-difluorophenyl)-oxiranylmethyl]-1h-[1,2,4]-triazole
  • 1-{[2-(2,4-difluorophenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazole
  • Fluconazole impurity G
  • 1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole
  • 1[[2-(2,4-difluorophenyl)oxiranyl]methyl]-1H-1,2,4-triazole
  • FLUCONAZOLE IMPURITY G [EP IMPURITY]
  • 1-{[2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1h-1,2,4-triazole
  • 1H-1,2,4-Triazole, 1-((2-(2,4-difluorophenyl)-2-oxiranyl)methyl)-
  • CHEMBL2062536
  • 1-[2-(2,4-difluorophenyl)-oxiranylmethyl]-1H-[1,2,4]triazole
  • AC-5335
  • 2-(2,4-difluorophenyl)-2,3-epoxy-1-(1,2,4-triazol-1-yl)propane
  • 1-[2-(2,4-Difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole
  • AO-366/25096001
  • Q27263302
  • 1-[[2-(2,4-Difluorophenyl)oxiranyl]methyl]-1H-1,2,4-triazole
  • Fluconazole impurity G [EP]
  • 1-2(2,4-Difluorophenyl)-2,3epoxypropyl-1H-1,2,4triazol mesylate
  • 1-[2-(2,4-Difluorophenyl)-2,3-epoxypropyl]1H-1,2,4-triazole
  • 1-[2-(2,4-Difluoro-phenyl)-oxiranylmethyl]-1H-[1,2,4]triazole
  • 1-(((2RS)-2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole
  • 1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
  • (+/-)-2-(2,4-Difluorophenyl)-2-((1H-1,2,4-triazol-1-yl)methyl)oxirane
  • SCHEMBL75025
  • DTXSID301183907
  • 616851VAC8
物化性质
实验特性
LogP 1.48200
PSA 43.24000
沸点 370.5±52.0 °C at 760 mmHg
熔点 70-73°C
蒸气压 0.0±0.8 mmHg at 25°C
闪点 177.9±30.7 °C
密度 1.5±0.1 g/cm3
计算特性
精确分子量 237.07100
氢键供体数量 0
氢键受体数量 5
可旋转化学键数量 3
同位素质量 237.07136824g/mol
重原子数量 17
复杂度 294
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 1
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 1.3
拓扑分子极性表面积 43.2Ų
合成路线

合成路线:1 步

反应条件:
参考文献:
Synthesis and antifungal activity of new hybrids thiazolo[4,5-d]pyrimidines with (1H-1,2,4)triazole
Blokhina, Svetlana V.; et al, Bioorganic & Medicinal Chemistry Letters, 2021, 40,

合成路线:1 步

反应条件:
参考文献:
Rapid synthesis of some new propanol derivatives analogous to fluconazole under microwave irradiation in a solventless system
Heravi, Majid M.; et al, Heterocyclic Communications, 2005, 11(1), 19-22

合成路线:1 步

反应条件:
参考文献:
Synthesis and antifungal activity of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[(4-substituted)-1-piperazinyl]-2-propanols
Liang, Shuang; et al, Zhongguo Yaowu Huaxue Zazhi, 2004, 14(2), 71-75

合成路线:1 步

反应条件:
参考文献:
Synthesis and antifungal activity of 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-(N-cyclopropyl-N-benzyl-amino)-2-propanols
Wu, Wei-feng; et al, Yaoxue Shijian Zazhi, 2009, 27(4), 266-269

合成路线:1 步

反应条件:
参考文献:
Process for preparing 2-(2,4-difluoro-phenyl)-1-(1H-1,2,4-triazole-1-yl)-2,3-epoxy-propane
, Hungary, , ,

合成路线:1 步

反应条件:
参考文献:
Design, synthesis and antifungal activity of novel triazole derivatives containing substituted 1,2,3-triazole-piperidine side chains
Jiang, Zhigan; et al, European Journal of Medicinal Chemistry, 2014, 82, 490-497

合成路线:2 步

反应条件:
参考文献:
Synthesis and antifungal activity of 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-(N-cyclopropyl-N-benzyl-amino)-2-propanols
Wu, Wei-feng; et al, Yaoxue Shijian Zazhi, 2009, 27(4), 266-269

合成路线:3 步

反应条件:
参考文献:
Process for producing 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole and its salts
, Hungary, , ,

合成路线:1 步

反应条件:
参考文献:
Synthesis and antifungal activity of the novel triazole compounds
Yu, Shichong; et al, MedChemComm, 2013, 4(4), 704-708

合成路线:1 步

反应条件:
参考文献:
Design, synthesis, and biological evaluation of novel 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted benzylamino-2-propanols
Chai, Xiaoyun; et al, Bioorganic & Medicinal Chemistry Letters, 2009, 19(6), 1811-1814

合成路线:2 步

反应条件:
参考文献:
Process for producing 1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole and its salts
, Hungary, , ,

合成路线:1 步

反应条件:
参考文献:
Synthesis and antifungal activity of the novel triazole derivatives containing 1,2,3-triazole fragment
Yu, Shichong; et al, Archives of Pharmacal Research, 2013, 36(10), 1215-1222

合成路线:1 步

反应条件:
参考文献:
Molecular docking, design, synthesis and antifungal activity study of novel triazole derivatives containing the 1,2,3-triazole group
Yu, Shichong; et al, RSC Advances, 2013, 3(32), 13486-13490

合成路线:3 步

反应条件:
参考文献:
Synthesis and antifungal activity of 1-(1H-1, 2 ,4-triazole-1-yl)-2-(2, 4-difluorophenyl)-3-substituted-2-propanol
Zhou, Yu; et al, Dier Junyi Daxue Xuebao, 2011, 32(7), 754-758

合成路线:1 步

反应条件:
参考文献:
Process for preparing 2-(2,4-difluoro-phenyl)-1-(1H-1,2,4-triazole-1-yl)-2,3-epoxy-propane
, Hungary, , ,

合成路线:1 步

反应条件:
参考文献:
Synthesis and antifungal activities of novel triazole derivatives with dithiocarbamates side chain
Zhang, Zhiqiang; et al, Yaoxue Fuwu Yu Yanjiu, 2016, 16(2), 94-97

合成路线:1 步

反应条件:
参考文献:
Design, synthesis, and antifungal activities of novel 1H-triazole derivatives based on the structure of the active site of fungal lanosterol 14α-demethylase (CYP51)
Zhao, Qing-Jie; et al, Chemistry & Biodiversity, 2007, 4(7), 1472-1479

合成路线:1 步

反应条件:
参考文献:
Synthesis and antifungal activity of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-substituted acyl piperazin-1-yl)-2-propanols
Liang, Shuang; et al, Journal of Medical Colleges of PLA, 2004, 19(3), 142-145

合成路线:1 步

反应条件:
参考文献:
Synthesis and antifungal activity of triazole derivatives
Hu, Xiaoyan; et al, Huaxue Yanjiu Yu Yingyong, 2010, 22(12), 1573-1577

合成路线:2 步

反应条件:
参考文献:
Novel Triazoles with Potent and Broad-Spectrum Antifungal Activity In-Vitro and In-Vivo
Zhu, Panhu; et al, Journal of Medicinal Chemistry, 2023, 66(11), 7497-7515

合成路线:1 步

反应条件:
参考文献:
From Antidiabetic to Antifungal: Discovery of Highly Potent Triazole-Thiazolidinedione Hybrids as Novel Antifungal Agents
Wu, Shanchao; et al, ChemMedChem, 2014, 9(12), 2639-2646
专业数据库参考
PubChemId 10130921
参考资料
Reaxys RN
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