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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1802430-54-1, 4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-methoxypyrimidine, Schembl16972351, Xrsvmycdlqnsbx-uhfffaoysa-n, Sy345756
    Molecular Formula
    C13H9Cl2N5O
    Molecular Weight
    322.15  g/mol
    InChI Key
    XRSVMYCDLQNSBX-UHFFFAOYSA-N
    CAS 1802430-54-1
    1 2D Structure

    CAS 1802430-54-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-methoxypyrimidine
    2.1.2 InChI
    InChI=1S/C13H9Cl2N5O/c1-21-13-5-10(16-7-17-13)9-4-8(14)2-3-11(9)20-6-12(15)18-19-20/h2-7H,1H3
    2.1.3 InChI Key
    XRSVMYCDLQNSBX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=NC=NC(=C1)C2=C(C=CC(=C2)Cl)N3C=C(N=N3)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1802430-54-1

    2. 4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-methoxypyrimidine

    3. Schembl16972351

    4. Xrsvmycdlqnsbx-uhfffaoysa-n

    5. Sy345756

    2.3 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 322.15 g/mol
    Molecular Formula C13H9Cl2N5O
    XLogP33.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area65.7
    Heavy Atom Count21
    Formal Charge0
    Complexity351
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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