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    CAS 106461-41-0

    BUILDING BLOCK

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    2D Structure
    Also known as: 106461-41-0, 2,4-dihydro-4-[(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazole-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazole-3-one, Obt4egvazu, 2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one
    Molecular Formula
    C22H27N5O2
    Molecular Weight
    393.5  g/mol
    InChI Key
    FFAQILVGBAELHN-UHFFFAOYSA-N
    FDA UNII
    OBT4EGVAZU
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
    2.1.2 InChI
    InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
    2.1.3 InChI Key
    FFAQILVGBAELHN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O
    2.2 Other Identifiers
    2.2.1 UNII
    OBT4EGVAZU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 106461-41-0

    2. 2,4-dihydro-4-[(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazole-3-one

    3. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazole-3-one

    4. Obt4egvazu

    5. 2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

    6. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

    7. 2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

    8. 2,4-dihydro-4-[4-[4-(4-hydroxylphenyl)piperazin-1-yl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

    9. T-1330

    10. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-on

    11. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

    12. 2-(sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

    13. 2-sec-butyl-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one

    14. 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(1rs)-1-methylpropyl]-2,4-dihydro-3h-1,2,4-triazol-3-one

    15. 2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-3h-1,2,4-triazole-3-one

    16. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

    17. Unii-obt4egvazu

    18. Ec 434-820-9

    19. Oprea1_160322

    20. Mls000705004

    21. Schembl2543291

    22. Chembl1310553

    23. Dtxsid60403376

    24. Hms2553f09

    25. Act01843

    26. Bcp20531

    27. Akos015900401

    28. Ac-5588

    29. 1-sec-butyl-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

    30. Ds-14924

    31. Smr000231829

    32. Db-019953

    33. Cs-0169055

    34. Ft-0657081

    35. Ft-0664135

    36. O10328

    37. 461d410

    38. A843340

    39. Ap-312/40633641

    40. 2,4-dihydro-4-[4-[4-hydroxyphenyl]-1-piperazinyl] Phenyl]-2-

    41. 1-(1-methylpropyl)-4-[4-[4-(4-hydroxyphenyl)piperazino]phenyl]-1h-1,2,4-triazole-5(4h)-one

    42. 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1methylpropyl)-3h-1,2,4-triazole-3-one

    43. 2-(butan-2-yl)-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one

    44. 2-sec-butyl-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-[1,2,4]triazol-3-one

    2.4 Create Date
    2005-09-14
    3 Chemical and Physical Properties
    Molecular Weight 393.5 g/mol
    Molecular Formula C22H27N5O2
    XLogP33.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass393.21647512 g/mol
    Monoisotopic Mass393.21647512 g/mol
    Topological Polar Surface Area62.6 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity576
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1