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    CAS 115897-54-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 115897-54-6, [2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate, [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate, 2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl methyl)-1,3-dioxolane-4-yl methyl methane sulfonate, 67914-86-7, C14h15cl2n3o5s
    Molecular Formula
    C14H15Cl2N3O5S
    Molecular Weight
    408.3  g/mol
    InChI Key
    QIMASXGTWQEFGS-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
    2.1.2 InChI
    InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3
    2.1.3 InChI Key
    QIMASXGTWQEFGS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)OCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 115897-54-6

    2. [2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl Methanesulfonate

    3. [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl Methanesulfonate

    4. 2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl Methyl)-1,3-dioxolane-4-yl Methyl Methane Sulfonate

    5. 67914-86-7

    6. C14h15cl2n3o5s

    7. Itraconazole Impurity 7

    8. Triazole-based Ligand, 18

    9. Itraconazole Sulfonate Impurity

    10. Chembl410503

    11. Schembl9283241

    12. Bdbm21167

    13. Cis-[2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl Methanesulfonate

    14. Mfcd00806008

    15. Stk753364

    16. Akos000583102

    17. Akos025245596

    18. Db-041289

    19. Ft-0642822

    20. Ft-0657654

    21. Sr-01000316975

    22. Sr-01000316975-1

    23. (2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl Methanesulfonate

    24. 2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl Methyl)-1,3-dioxalane-4-yl Methyl Methane Sulfonate

    25. 2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl Methyl)-1,3-dioxalane4-yl Methyl Methane Sulfonate

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 408.3 g/mol
    Molecular Formula C14H15Cl2N3O5S
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area101
    Heavy Atom Count25
    Formal Charge0
    Complexity563
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1