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    CAS 252964-68-4

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 252964-68-4, 2-(2-butyl)-4-{4-[4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one, 2-butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one, 1-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one, 148k9u451a
    Molecular Formula
    C23H29N5O2
    Molecular Weight
    407.5  g/mol
    InChI Key
    IVIVGYTUQVJVPF-UHFFFAOYSA-N
    FDA UNII
    148K9U451A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
    2.1.2 InChI
    InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
    2.1.3 InChI Key
    IVIVGYTUQVJVPF-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)OC
    2.2 Other Identifiers
    2.2.1 UNII
    148K9U451A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 252964-68-4

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

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

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

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

    6. 148k9u451a

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

    8. 2-sec-butyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2h-1,2,4-triazol-3(4h)-one, (rs)-

    9. 2-sec-butyl-4-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenyl-2,4-dihydro-[1,2,4]triazol-3-one

    10. 3h-1,2,4-triazol-3-one, 2,4-dihydro-4-(4-(4-(4-methoxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-

    11. 4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2-((1rs)-1-methylpropyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

    12. 2-sec-butyl-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one

    13. Itraconazole Impurity A [ep]

    14. Itraconazole Impurity A

    15. Unii-148k9u451a

    16. Trolnitratephosphate

    17. 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-[(1rs)-1-methylpropyl]-2,4-dihydro-3h-1,2,4-triazol-3-one

    18. Timtec1_006484

    19. Oprea1_708999

    20. Mls000703920

    21. Itraconazole Impurity, 4-methoxy Derivative- [usp]

    22. Schembl2548018

    23. Chembl1521638

    24. Itraconazole 4-methoxy Derivative

    25. Dtxsid501021088

    26. Hms1552g16

    27. Hms2525k04

    28. Mfcd02956607

    29. Akos015965312

    30. 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one

    31. 3h-1,2,4-triazol-3-one,2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-

    32. Ac-20416

    33. As-40212

    34. Smr000229838

    35. Cs-0328221

    36. Ft-0664144

    37. Ft-0664145

    38. Itraconazole Impurity A [ep Impurity]

    39. 964t684

    40. A817769

    41. Ap-312/40633640

    42. A1-01735

    43. Q27251604

    44. Itraconazole Impurity, 4-methoxy Derivative- [usp Impurity]

    45. 1-sec Butyl-[4[4(4-methoxyphenyl)-1-piperazinyl]phenyl]-1,2,4-triazolo-5-one

    46. 1-sec-butyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

    47. 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3h-1,2,4-triazol-3-one

    48. 2-(2-butyl)-4-{4-[4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydr O-[1,2,4]-triazol-3-one

    49. 2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

    50. 4-[4-[4-(4-methoxyphenyl)piperazino]phenyl]-2-(1-methylpropyl)-4h-1,2,4-triazole-3(2h)-one

    2.4 Create Date
    2005-09-14
    3 Chemical and Physical Properties
    Molecular Weight 407.5 g/mol
    Molecular Formula C23H29N5O2
    XLogP34.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass407.23212518 g/mol
    Monoisotopic Mass407.23212518 g/mol
    Topological Polar Surface Area51.6 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity590
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1