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    CAS 878671-96-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 878671-96-6, Lesinurad impurity 12, 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione, 3h-1,2,4-triazole-3-thione, 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro, 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1h-1,2,4-triazole-5-thione, 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-4h-1,2,4-triazole-5-thiol
    Molecular Formula
    C15H14N4S
    Molecular Weight
    282.4  g/mol
    InChI Key
    VHPOGQZYQNLNNN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
    2.1.2 InChI
    InChI=1S/C15H14N4S/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)
    2.1.3 InChI Key
    VHPOGQZYQNLNNN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NNC4=S)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 878671-96-6

    2. Lesinurad Impurity 12

    3. 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

    4. 3h-1,2,4-triazole-3-thione, 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro

    5. 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1h-1,2,4-triazole-5-thione

    6. 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-4h-1,2,4-triazole-5-thiol

    7. 5-amino-4-(4-cyclopropylnaphthalen-1-yl)-4h-[1,2,4]triazole-3-thiol

    8. 5-amino-4-(4-cyclopropyl-naphthalen-1-yl)-4h-[1,2,4]triazole-3-thiol

    9. 5-amino-4-(4-cyclopropylnaphthalen-1-yl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

    10. 3-amino-4-(4-cyclopropyl-1-naphthyl)-1h-1,2,4-triazole-5(4h)-thione

    11. Schembl249425

    12. Schembl15556488

    13. Dtxsid70676418

    14. Amy40361

    15. Bcp11531

    16. Mfcd09991698

    17. Zinc40435315

    18. Akos015855157

    19. Akos016012328

    20. Ds-6722

    21. Ac-30098

    22. Db-077123

    23. Cs-0012742

    24. Ft-0729511

    25. 5-amino-4-(1-cyclopropylnaphthalen-4-yl)-4h-1,2,4-triazole-3-thiol

    26. 5-amino-4-(4-cyclopropylnaphthalen-1-yl)4h-1,2,4-triazole-3-thiol

    27. 3h-1,2,4-triazole-3-thione,5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-

    28. 5-amino-4-(4-cyclopropyl-1-naphthyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

    2.3 Create Date
    2010-08-06
    3 Chemical and Physical Properties
    Molecular Weight 282.4 g/mol
    Molecular Formula C15H14N4S
    XLogP33.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass282.09391764 g/mol
    Monoisotopic Mass282.09391764 g/mol
    Topological Polar Surface Area85.7 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity445
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1