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    3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

    PharmaCompass
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    2D Structure
    Also known as: 95885-13-5, 5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one, 3-ethyl-4-(2-phenoxyethyl)-1h-1,2,4-triazol-5-one, 3-ethyl-4-(2-phenoxyethyl)-1h-1,2,4-triazol-5(4h)-one, 3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1h-1,2,4-triazol-5-one, 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3h-1,2,4-triazole-3-one (ept)
    Molecular Formula
    C12H15N3O2
    Molecular Weight
    233.27  g/mol
    InChI Key
    STUGRPIYVZOYAH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
    2.1.2 InChI
    InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
    2.1.3 InChI Key
    STUGRPIYVZOYAH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC1=NNC(=O)N1CCOC2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 95885-13-5

    2. 5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

    3. 3-ethyl-4-(2-phenoxyethyl)-1h-1,2,4-triazol-5-one

    4. 3-ethyl-4-(2-phenoxyethyl)-1h-1,2,4-triazol-5(4h)-one

    5. 3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1h-1,2,4-triazol-5-one

    6. 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3h-1,2,4-triazole-3-one (ept)

    7. 5-ethyl-4-(2-phenoxyethyl)-2h-1,2,4-triazol-3-one

    8. 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3h-1,2,4-triazole-3-one

    9. Ec 414-470-3

    10. Oprea1_144600

    11. Mls006011369

    12. 4-(2-phenoxyethyl)-5-ethyl-1,2,4-triazol-3-one

    13. Schembl8478100

    14. Dtxsid50275620

    15. Akos015907069

    16. Ac-15489

    17. As-71288

    18. Smr004703204

    19. Db-057611

    20. Cs-0335854

    21. Ns00004263

    22. J-517472

    23. 5-ethyl-4-(2-phenoxyethyl)-4h-1,2,4-triazol-3-ol

    24. 5-ethyl-4-(2-phenoxyethyl)-2h-1,2,4-triazol-3(4h)-one

    25. 5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one, Aldrichcpr

    26. 5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 233.27 g/mol
    Molecular Formula C12H15N3O2
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area53.9
    Heavy Atom Count17
    Formal Charge0
    Complexity298
    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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