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    Technical details about CAS 252742-72-6, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 252742-72-6

    BUILDING BLOCK

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    2D Structure
    Also known as: 252742-72-6, 5-chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one, 3-chloromethyl-1,2,4-triazolin-5-one, 5-(chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one, 5-chloromethyl-2h-1,2,4-triazolin-3-one, 5-(chloromethyl)-1,2-dihydro-3h-1,2,4-triazol-3-one
    Molecular Formula
    C3H4ClN3O
    Molecular Weight
    133.54  g/mol
    InChI Key
    ZLRBJVJEQXBAAI-UHFFFAOYSA-N
    FDA UNII
    07IM7R18AS
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one
    2.1.2 InChI
    InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
    2.1.3 InChI Key
    ZLRBJVJEQXBAAI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(C1=NNC(=O)N1)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    07IM7R18AS
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 252742-72-6

    2. 5-chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one

    3. 3-chloromethyl-1,2,4-triazolin-5-one

    4. 5-(chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one

    5. 5-chloromethyl-2h-1,2,4-triazolin-3-one

    6. 5-(chloromethyl)-1,2-dihydro-3h-1,2,4-triazol-3-one

    7. 3h-1,2,4-triazol-3-one, 5-(chloromethyl)-1,2-dihydro-

    8. 5-(chloromethyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

    9. 07im7r18as

    10. Mfcd07776630

    11. 3-(chloromethyl)-1,2,4-triazolin-5-one

    12. 3-chloromethyl-1,2,4-triazol-5-one

    13. Unii-07im7r18as

    14. Schembl265211

    15. Schembl11325563

    16. Dtxsid10435925

    17. Amy21692

    18. Bcp05840

    19. Zinc26894078

    20. Akos005198858

    21. Akos015850605

    22. Akos017391668

    23. Ab42369

    24. Cs-w018467

    25. 3-chloromethyl-1,2,4,-triazolin-5-one

    26. Ac-23960

    27. Ds-15262

    28. Sy030348

    29. Db-067365

    30. 5-(chloromethyl)-4h-1,2,4-triazol-3-ol

    31. Ft-0603774

    32. A18529

    33. 5-chloromethyl-2,4-dihydro-1,2,4-triazol-3-one

    34. 742c726

    35. Chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one

    36. 3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one

    37. 3-(chloromethyl)-4,5-dihydro-1h-1,2,4-triazole-5-one

    38. 5-(chloromethyl)-2h-1,2,4-triazol-3(4h)-one;3-(chloromethyl)-1h-1,2,4-triazol-5(4h)-one

    2.4 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 133.54 g/mol
    Molecular Formula C3H4ClN3O
    XLogP3-0.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass133.0042895 g/mol
    Monoisotopic Mass133.0042895 g/mol
    Topological Polar Surface Area53.5 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity144
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1