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    BUILDING BLOCK

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    Chemistry

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    Also known as: 241479-75-4, (alphar,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanamide, (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanamide, Schembl3372668, Dtxsid201134202, Mfcd28404609
    Molecular Formula
    C13H14F2N4O2
    Molecular Weight
    296.27  g/mol
    InChI Key
    ARTKJILLNLYJNZ-ISVAXAHUSA-N
    CAS 241479-75-4
    1 2D Structure

    CAS 241479-75-4

    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)butanamide
    2.1.2 InChI
    InChI=1S/C13H14F2N4O2/c1-8(12(16)20)13(21,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,21H,5H2,1H3,(H2,16,20)/t8-,13+/m0/s1
    2.1.3 InChI Key
    ARTKJILLNLYJNZ-ISVAXAHUSA-N
    2.1.4 Canonical SMILES
    CC(C(=O)N)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 241479-75-4

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

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

    4. Schembl3372668

    5. Dtxsid201134202

    6. Mfcd28404609

    7. Akos027252682

    8. Zinc144692595

    9. Ds-10268

    10. Cs-0158221

    11. A918764

    12. (2r,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyramide

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 296.27 g/mol
    Molecular Formula C13H14F2N4O2
    XLogP30.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass296.10848203 g/mol
    Monoisotopic Mass296.10848203 g/mol
    Topological Polar Surface Area94 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity387
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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