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    BUILDING BLOCK

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    Chemistry

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    Also known as: 927690-90-2, Schembl8608331
    Molecular Formula
    C17H22N4O3
    Molecular Weight
    330.4  g/mol
    InChI Key
    PSQIKSBMRFTURW-UHFFFAOYSA-N
    CAS 927690-90-2
    1 2D Structure

    CAS 927690-90-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[1-[3-(2-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]butanamide
    2.1.2 InChI
    InChI=1S/C17H22N4O3/c1-4-8-14(22)18-11(3)15-17(23)19-16(21-20-15)12-9-6-7-10-13(12)24-5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,22)(H,19,21,23)
    2.1.3 InChI Key
    PSQIKSBMRFTURW-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 927690-90-2

    2. Schembl8608331

    2.3 Create Date
    2019-01-18
    3 Chemical and Physical Properties
    Molecular Weight 330.4 g/mol
    Molecular Formula C17H22N4O3
    XLogP32.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area92.2
    Heavy Atom Count24
    Formal Charge0
    Complexity530
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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