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  • NSC666723,NCI60_023290, methyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfa
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    NSC666723
    NCI60_023290

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight329.35544 [g/mol]
    Molecular FormulaC10H11N5O4S2
    XLogP1.1
    H-Bond Donor3
    H-Bond Acceptor9
    Rotatable Bond Count5
    Tautomer Count32
    Exact Mass329.025245
    MonoIsotopic Mass329.025245
    Topological Polar Surface Area140
    Heavy Atom Count21
    Formal Charge0
    Complexity482
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: methyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfamoyl]-4-sulfanylbenzoate
    Canonical SMILES: COC(=O)C1=CC(=C(C=C1)S)S(=O)(=O)NC2=NNC(=N2)N
    InChI: InChI=1/C10H11N5O4S2/c1-19-8(16)5-2-3-6(20)7(4-5)21(17,
    18)15-10-12-9(11)13-14-10/h2-4,20H,1H3,(H4,11,12,13,14,15)/f/h13,15H,
    11H2

    ChemDrug版权识别码:23341242023324767
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