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    Chemistry

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    Also known as: 1,2,4-triazolo[4,3-a]pyridin-3(2h)-one, sodium salt (1:1), 50594-92-8, Schembl11075249, Zztyrngnhwijfn-uhfffaoysa-n
    Molecular Formula
    C6H5N3NaO
    Molecular Weight
    158.11  g/mol
    InChI Key
    ZZTYRNGNHWIJFN-UHFFFAOYSA-N
    CAS 50594-92-8
    1 2D Structure

    CAS 50594-92-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 InChI
    InChI=1S/C6H5N3O.Na/c10-6-8-7-5-3-1-2-4-9(5)6;/h1-4H,(H,8,10);
    2.1.2 InChI Key
    ZZTYRNGNHWIJFN-UHFFFAOYSA-N
    2.1.3 Canonical SMILES
    C1=CC2=NNC(=O)N2C=C1.[Na]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1,2,4-triazolo[4,3-a]pyridin-3(2h)-one, Sodium Salt (1:1)

    2. 50594-92-8

    3. Schembl11075249

    4. Zztyrngnhwijfn-uhfffaoysa-n

    2.3 Create Date
    2012-12-01
    3 Chemical and Physical Properties
    Molecular Weight 158.11 g/mol
    Molecular Formula C6H5N3NaO
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area44.7
    Heavy Atom Count11
    Formal Charge0
    Complexity264
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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