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    CAS 4928-88-5

    PharmaCompass
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    2D Structure
    Also known as: 4928-88-5, Methyl 1,2,4-triazole-3-carboxylate, Methyl 1h-1,2,4-triazole-5-carboxylate, 1h-1,2,4-triazole-3-carboxylic acid methyl ester, Methyl 4h-1,2,4-triazole-3-carboxylate, 1h-1,2,4-triazole-3-carboxylic acid, methyl ester
    Molecular Formula
    C4H5N3O2
    Molecular Weight
    127.10  g/mol
    InChI Key
    QMPFMODFBNEYJH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 1H-1,2,4-triazole-5-carboxylate
    2.1.2 InChI
    InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
    2.1.3 InChI Key
    QMPFMODFBNEYJH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=NC=NN1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4928-88-5

    2. Methyl 1,2,4-triazole-3-carboxylate

    3. Methyl 1h-1,2,4-triazole-5-carboxylate

    4. 1h-1,2,4-triazole-3-carboxylic Acid Methyl Ester

    5. Methyl 4h-1,2,4-triazole-3-carboxylate

    6. 1h-1,2,4-triazole-3-carboxylic Acid, Methyl Ester

    7. 1,2,4-triazole-3-carboxylic Acid Methylester

    8. Methyl-1h-1,2,4-triazole-3-carboxylate

    9. Mfcd00135989

    10. 1h-1,2,4-triazole-5-carboxylic Acid Methyl Ester

    11. Methyl1,2,4-triazole-3-carboxylate

    12. 1,2,4-triazole-3-carboxylic Acid Methyl Ester

    13. Schembl538234

    14. 5-carbomethoxy-1,2,4-triazole

    15. Dtxsid10370605

    16. 3-methoxycarbonyl-1,2,4-triazole

    17. Act01828

    18. Stk352887

    19. Zinc12398239

    20. Akos005442001

    21. Akos009143218

    22. Am87007

    23. Ccg-321689

    24. Cs-w007685

    25. Methyl1h-1,2,4-triazole-3-carboxylate

    26. Ac-11651

    27. As-10771

    28. Bp-20318

    29. Sy015262

    30. Db-019191

    31. Ft-0606246

    32. M2368

    33. 2,6-difluoro-3-methylphenylaceticacid

    34. En300-53054

    35. F14150

    36. [1,2,4]triazole-3-carboxylic Acid Methyl Ester

    37. Methyl-1h-1,2,4-triazole-3-carboxylate, 98%

    38. A827695

    39. A851751

    40. 1h-[1,2,4]triazole-3-carboxylic Acid Methyl Ester

    41. 2227213-13-8

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 127.10 g/mol
    Molecular Formula C4H5N3O2
    XLogP30.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass127.038176411 g/mol
    Monoisotopic Mass127.038176411 g/mol
    Topological Polar Surface Area67.9 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity116
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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