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    CAS 184177-83-1

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    2D Structure
    Also known as: 184177-83-1, 2-[(1s,2s)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one, 2-[(1s,2s)-1-ethyl-2-benzyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one, 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phen, 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2s,3s)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one, 2-[(1s,2s)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]- 3h-1,2,4-triazol-3-one
    Molecular Formula
    C30H35N5O3
    Molecular Weight
    513.6  g/mol
    InChI Key
    QLRPRKJUMRQTOV-IADCTJSHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
    2.1.2 InChI
    InChI=1S/C30H35N5O3/c1-3-29(23(2)38-21-24-7-5-4-6-8-24)35-30(37)34(22-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(36)16-14-26/h4-16,22-23,29,36H,3,17-21H2,1-2H3/t23-,29-/m0/s1
    2.1.3 InChI Key
    QLRPRKJUMRQTOV-IADCTJSHSA-N
    2.1.4 Canonical SMILES
    CCC(C(C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)O
    2.1.5 Isomeric SMILES
    CC[C@@H]([C@H](C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 184177-83-1

    2. 2-[(1s,2s)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one

    3. 2-[(1s,2s)-1-ethyl-2-benzyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one

    4. 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phen

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

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

    7. 1-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)-piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

    8. Schembl3960227

    9. Bcp08707

    10. Cs-m2661

    11. Mfcd18374617

    12. Zinc65740996

    13. Akos015901158

    14. 2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3h-1,2,4-triazol-3-one

    15. Ds-16617

    16. F16787

    17. Posaconazole Diastereoisomer Related Compound 6

    18. 177e831

    19. A812840

    20. J-507563

    21. 1-((2s,3s)-2-(benzyloxy)pentan-3-yl) -4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl) Phenyl)-1h-1,2,4-triazol-5(4h)-one

    22. 1-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl) Piperazin-1-yl)phenyl)-1h-1,2,4-triazol-5(4h)-one

    23. 2-((2s,3r)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2h-1,2,4-triazol-3(4h)-one

    24. 2-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

    25. 2-((2s,3s)-2-(benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2h-1,2,4-triazol-3(4h)-one

    26. 3h-1,2,4-triazol-3-one,2-[(1s,2s)-1-ethyl-2-(phenylmethoxy)propyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-

    2.3 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 513.6 g/mol
    Molecular Formula C30H35N5O3
    XLogP35.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass513.27399000 g/mol
    Monoisotopic Mass513.27399000 g/mol
    Topological Polar Surface Area71.8 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity766
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1