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    CAS 67914-86-7

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    2D Structure
    Also known as: 67914-86-7, [(2r,4r)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate, Cis-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate, (cis-2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl methanesulfonate, Rac,cis-[2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate, Cis-[2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
    Molecular Formula
    C14H15Cl2N3O5S
    Molecular Weight
    408.3  g/mol
    InChI Key
    QIMASXGTWQEFGS-RISCZKNCSA-N
    FDA UNII
    T2I5SBS81M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,4R)-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/t11-,14+/m1/s1
    2.1.3 InChI Key
    QIMASXGTWQEFGS-RISCZKNCSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)OCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
    2.1.5 Isomeric SMILES
    CS(=O)(=O)OC[C@H]1CO[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    T2I5SBS81M
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 67914-86-7

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

    3. Cis-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl Methanesulphonate

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

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

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

    7. T-1333 Free Base

    8. Cis-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol Mesilate

    9. T2i5sbs81m

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

    11. Zinc2274715

    12. Ac-329

    13. Mfcd06410887

    14. Akos015961384

    15. As-14152

    16. Cs-0157098

    17. W16715

    18. 914d867

    19. W-203507

    20. ((2r,4r)-2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl Methanesulfonate

    21. (cis-2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methylmethanesulfonate

    22. 1,3-dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2r,4r)-rel-

    23. Cis-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl-methyl)-1,3-dioxolan-4-yl]methyl Methanesulphonate

    24. Methanesulfonic Acid [(2r)-2alpha-(2,4-dichlorophenyl)-2beta-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4beta-yl]methyl Ester

    2.4 Create Date
    2005-07-13
    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 Mass407.0109471 g/mol
    Monoisotopic Mass407.0109471 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity563
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1