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    Chemistry

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    Also known as: Schembl25798246, 2771355-74-7
    Molecular Formula
    C12H10F3N3O2S
    Molecular Weight
    317.29  g/mol
    InChI Key
    OJQUPPYIFXZURP-UHFFFAOYSA-N
    CAS 2771355-74-7
    1 2D Structure

    CAS 2771355-74-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
    2.1.2 InChI
    InChI=1S/C12H10F3N3O2S/c1-2-21-12-17-10(19)16-11(20)18(12)5-6-3-8(14)9(15)4-7(6)13/h3-4H,2,5H2,1H3,(H,16,19,20)
    2.1.3 InChI Key
    OJQUPPYIFXZURP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCSC1=NC(=O)NC(=O)N1CC2=CC(=C(C=C2F)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl25798246

    2. 2771355-74-7

    2.3 Create Date
    2022-08-23
    3 Chemical and Physical Properties
    Molecular Weight 317.29 g/mol
    Molecular Formula C12H10F3N3O2S
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area87.1
    Heavy Atom Count21
    Formal Charge0
    Complexity463
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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