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    CAS 54013-18-2

    PharmaCompass
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    2D Structure
    Also known as: 54013-18-2, 5-chloro-2-(2h-tetrazol-5-yl)aniline, 5-chloro-2-(1h-1,2,3,4-tetrazol-5-yl)aniline, Einecs 258-923-1, 5-(2-amino-4-chlorophenyl)tetrazole, 5-(2-amino-4-chlor-phenyl)-tetrazole
    Molecular Formula
    C7H6ClN5
    Molecular Weight
    195.61  g/mol
    InChI Key
    KKTZHFZXGZLTLZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-chloro-2-(2H-tetrazol-5-yl)aniline
    2.1.2 InChI
    InChI=1S/C7H6ClN5/c8-4-1-2-5(6(9)3-4)7-10-12-13-11-7/h1-3H,9H2,(H,10,11,12,13)
    2.1.3 InChI Key
    KKTZHFZXGZLTLZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1Cl)N)C2=NNN=N2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54013-18-2

    2. 5-chloro-2-(2h-tetrazol-5-yl)aniline

    3. 5-chloro-2-(1h-1,2,3,4-tetrazol-5-yl)aniline

    4. Einecs 258-923-1

    5. 5-(2-amino-4-chlorophenyl)tetrazole

    6. 5-(2-amino-4-chlor-phenyl)-tetrazole

    7. 5-(2-amino-4-chlorophenyl)-1h-tetrazole

    8. Chembl451378

    9. Schembl1308358

    10. Dtxsid40202329

    11. Mfcd03085917

    12. Akos013153469

    13. Ps-3801

    14. 5-chloro-2-(1h-tetrazol-5-yl)-phenylamine

    15. Cs-0246694

    16. Ns00032918

    17. En300-338553

    18. Z1251218476

    2.3 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 195.61 g/mol
    Molecular Formula C7H6ClN5
    XLogP31.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area80.5
    Heavy Atom Count13
    Formal Charge0
    Complexity178
    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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