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    CAS 182230-43-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 182230-43-9, 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol, Voriconazole related compound a, (2rs,3rs)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethan, 188416-29-7, Schembl824156
    Molecular Formula
    C16H14F3N5O
    Molecular Weight
    349.31  g/mol
    InChI Key
    BCEHBSKCWLPMDN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
    2.1.2 InChI
    InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
    2.1.3 InChI Key
    BCEHBSKCWLPMDN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 182230-43-9

    2. 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

    3. Voriconazole Related Compound A

    4. (2rs,3rs)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethan

    5. 188416-29-7

    6. Schembl824156

    7. Chembl303329

    8. Dtxsid20411790

    9. 2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

    10. Albb-022467

    11. Bcp22611

    12. Mfcd00865610

    13. Stl419949

    14. Akos015895147

    15. Ncgc00389311-01

    16. (2r,3s)-2-(2,4-difluorophenyl)-3

    17. A-(2,4-difluorophenyl)-5-fluoro-b-methyl-a-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

    18. Db-042381

    19. Ft-0631154

    20. Ft-0658337

    21. Ft-0675848

    22. Ft-0675849

    23. A24982

    24. 230a439

    25. 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

    26. (2r,3s/2s,3r)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

    27. 4-pyrimidineethanol, Alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-

    28. Ad(2,4-difluorophenyl)-5-fluoro-b-methyl-a-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

    2.3 Create Date
    2005-10-07
    3 Chemical and Physical Properties
    Molecular Weight 349.31 g/mol
    Molecular Formula C16H14F3N5O
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass349.11504457 g/mol
    Monoisotopic Mass349.11504457 g/mol
    Topological Polar Surface Area76.7 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity448
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1