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    CAS 127000-90-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 127000-90-2, 124627-86-7, (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazole-1-yl)methyl]oxirane, 132563-77-0, D1jo8189w7, 1-[(2r,3s)-2-(2,4-difluoro-phenyl)-3-methyl-oxiranylmethyl]-1h-[1,2,4]triazole
    Molecular Formula
    C12H11F2N3O
    Molecular Weight
    251.23  g/mol
    InChI Key
    QANJLSHZDUOBBP-QPUJVOFHSA-N
    FDA UNII
    D1JO8189W7
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
    2.1.2 InChI
    InChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1
    2.1.3 InChI Key
    QANJLSHZDUOBBP-QPUJVOFHSA-N
    2.1.4 Canonical SMILES
    CC1C(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
    2.1.5 Isomeric SMILES
    C[C@H]1[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
    2.2 Other Identifiers
    2.2.1 UNII
    D1JO8189W7
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 127000-90-2

    2. 124627-86-7

    3. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazole-1-yl)methyl]oxirane

    4. 132563-77-0

    5. D1jo8189w7

    6. 1-[(2r,3s)-2-(2,4-difluoro-phenyl)-3-methyl-oxiranylmethyl]-1h-[1,2,4]triazole

    7. 1-[[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole

    8. 1-{[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl}-1h-1,2,4-triazole

    9. 1h-1,2,4-triazole, 1-[[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiranyl]methyl]-

    10. 1. 1-(((2r, 3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl) Methyl)-1h-1,2,4-triazole

    11. 1-((2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)methyl)-1h-1,2,4-triazole, (2r-cis)-

    12. 1h-1,2,4-triazole, 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiranyl)methyl)-

    13. 1h-1,2,4-triazole, 1-((2-(2,4-difluorophenyl)-3-methyloxiranyl)methyl)-, (2r-cis)-

    14. Rel-1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)methyl)-1h-1,2,4-triazole

    15. Mfcd09833867

    16. 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiranyl)methyl)-1h-1,2,4-triazole

    17. 1-[[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiranyl]methyl]-1h-1,2,4-triazole

    18. Schembl300482

    19. Unii-d1jo8189w7

    20. Phosphoric Acidtri-o-tolyl Ester

    21. 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl) Methyl)-1h-1,2,4-triazole

    22. Zinc22012442

    23. Akos016023711

    24. As-30125

    25. Db-111179

    26. Cs-0012900

    27. D72495

    28. A854826

    29. A1-00273

    30. (2 R,3 S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1 H-1,2,4-triazol-1-yl)methyl]oxirane

    31. (2r, 3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol-1-yl)methyl]oxirane

    32. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-(1h-1,2,4-triazol-1-yl)methyloxirane

    33. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-(1h-1,2,4-triazol-1-ylmethyl)oxirane

    34. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1 H-1,2,4-triazol-1-yl)methyl]oxirane

    35. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol-1-yl)methyl]oxirane

    36. (2r,3s)-2-(2,4-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol1-yl)methyl]oxirane

    37. (2r,3s)-2-(2,4difluorophenyl)-3-methyl-2-(1h-1,2,4-triazol-1-ylmethyl)oxirane

    38. 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyl Oxiran-2-yl)methyl)-1h-1,2,4-triazol

    39. 1-(((2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)methyl)-1h-1,2,4-triazol

    40. 1-[(2r,3s)-2-(2,4-difluorophenyl)-2,3-epoxybutan-1-yl]-1h-1,2,4-triazole

    41. 1-{[(2r,3s)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl-1h-1,2,4-triazole

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 251.23 g/mol
    Molecular Formula C12H11F2N3O
    XLogP31.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass251.08701831 g/mol
    Monoisotopic Mass251.08701831 g/mol
    Topological Polar Surface Area43.2 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity320
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1