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    CAS 368421-58-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 368421-58-3, (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)thiobutyramide, (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide, 1286729-96-1, Mfcd28404611, Schembl1660790
    Molecular Formula
    C13H14F2N4OS
    Molecular Weight
    312.34  g/mol
    InChI Key
    UWVOPVUWKIHGRF-ISVAXAHUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
    2.1.2 InChI
    InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1
    2.1.3 InChI Key
    UWVOPVUWKIHGRF-ISVAXAHUSA-N
    2.1.4 Canonical SMILES
    CC(C(=S)N)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
    2.1.5 Isomeric SMILES
    C[C@@H](C(=S)N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 368421-58-3

    2. (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)thiobutyramide

    3. (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide

    4. 1286729-96-1

    5. Mfcd28404611

    6. Schembl1660790

    7. Dtxsid301127991

    8. Amy30640

    9. Cs-m3468

    10. Zinc79106234

    11. Akos027327319

    12. Ac-31069

    13. Ds-11355

    14. D78288

    15. A854830

    16. (2r,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-ylthiobutyramide

    17. (2r,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-ylthiobutyrarnide

    18. (alphar,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanethioamide

    19. Rel-(

    20. Ar,

    21. Ar)-

    22. A-(2,5-difluorophenyl)-

    23. A-hydroxy-

    24. A-methyl-1h-1,2,4-triazole-1-butanethioamide

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 312.34 g/mol
    Molecular Formula C13H14F2N4OS
    XLogP30.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass312.08563858 g/mol
    Monoisotopic Mass312.08563858 g/mol
    Topological Polar Surface Area109 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity389
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1