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    Paclobutrazol

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Paclobutrazol, 76738-62-0, 82336-55-8, Paclobutrazol 10 microg/ml in isooctane, Paclobutrazol 100 microg/ml in acetonitrile, Alpha-tert-butyl-beta-(4-chlorobenzyl)-1h-1,2,4-triazole-1-ethanol
    Molecular Formula
    C15H20ClN3O
    Molecular Weight
    293.79  g/mol
    InChI Key
    RMOGWMIKYWRTKW-KGLIPLIRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
    2.1.2 InChI
    InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m1/s1
    2.1.3 InChI Key
    RMOGWMIKYWRTKW-KGLIPLIRSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
    2.1.5 Isomeric SMILES
    CC(C)(C)[C@H]([C@@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

    2. Paclobutrazol

    3. Paclobutrazol, (r*,s*)-(+-)-isomer

    4. Paclobutrazol, (r*,s*)-isomer

    5. Paclobutrazol, (r-(r*,r*))-isomer

    6. Paclobutrazol, (r-(r*,s*))-isomer

    7. Paclobutrazol, (s-(r*,r*))-isomer

    8. Paclobutrazol, (s-(r*,s*))-isomer

    2.2.2 Depositor-Supplied Synonyms

    1. Paclobutrazol

    2. 76738-62-0

    3. 82336-55-8

    4. Paclobutrazol 10 Microg/ml In Isooctane

    5. Paclobutrazol 100 Microg/ml In Acetonitrile

    6. Alpha-tert-butyl-beta-(4-chlorobenzyl)-1h-1,2,4-triazole-1-ethanol

    7. Mfcd01678673

    8. (r,r)-paclobutrazol

    9. 2r,3r-paclobutrazol

    10. (2r,3r)-paclobutrazol

    11. Schembl3678556

    12. Dtxsid30231704

    13. Chebi:139345

    14. Bda73862

    15. Zinc2383071

    16. Akos015950812

    17. Paclobutrazol 100 Microg/ml In Methanol

    18. 1h-1,2,4-triazole-1-ethanol, Beta-((4-chlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-, (r-(r*,r*))-

    19. As-14839

    20. Paclobutrazol 1000 Microg/ml In Acetone

    21. Paclobutrazol, Pestanal(r), Analytical Standard

    22. 738p620

    23. Paclobutrazol, Certified Reference Material, Tracecert(r)

    24. (2r,3r)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1h-1,2,4-triazol-1-yl)pentan-3-ol

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 293.79 g/mol
    Molecular Formula C15H20ClN3O
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass293.1294900 g/mol
    Monoisotopic Mass293.1294900 g/mol
    Topological Polar Surface Area50.9 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity300
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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