
 691363-24-3

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2229   -0.3074    0.0236 C   0  0  0  0  0
    2.7700   -0.2284    0.0664 C   0  0  0  0  0
    3.2207   -0.8602    1.3970 C   0  0  0  0  0
    3.3007   -1.0539   -1.1209 C   0  0  0  0  0
    3.2491    1.1606   -0.0257 N   0  0  0  0  0
    4.5424    1.6437   -0.0215 C   0  0  0  0  0
    4.3661    3.0204   -0.1373 C   0  0  0  0  0
    5.4764    3.8758   -0.1700 C   0  0  0  0  0
    6.7570    3.3115   -0.0837 C   0  0  0  0  0
    6.9160    1.9238    0.0331 C   0  0  0  0  0
    5.8128    1.0606    0.0665 C   0  0  0  0  0
    7.9777    4.1525   -0.1129 C   0  0  0  0  0
    9.1227    3.7465   -0.0385 O   0  0  0  0  0
    7.7067    5.4629   -0.2357 O   0  0  0  0  0
    3.0353    3.3121   -0.2038 N   0  0  0  0  0
    2.3618    2.1749   -0.1353 N   0  0  0  0  0
    0.8248    0.1075   -0.9100 H   0  0  0  0  0
    0.7692    0.2431    0.8563 H   0  0  0  0  0
    0.8779   -1.3458    0.0924 H   0  0  0  0  0
    2.8799   -0.2639    2.2516 H   0  0  0  0  0
    4.3089   -0.9434    1.4703 H   0  0  0  0  0
    2.8142   -1.8718    1.5115 H   0  0  0  0  0
    3.0149   -0.5981   -2.0763 H   0  0  0  0  0
    2.8994   -2.0738   -1.1035 H   0  0  0  0  0
    4.3911   -1.1394   -1.1134 H   0  0  0  0  0
    5.3249    4.9458   -0.2608 H   0  0  0  0  0
    7.9177    1.4989    0.0995 H   0  0  0  0  0
    5.9602   -0.0097    0.1568 H   0  0  0  0  0
    8.5887    5.8906   -0.2428 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
691363-24-3

>  <PubChem CID>
10398515

>  <Formula>
C11H13N3O2

>  <Molecular Weight>
219.244000

>  <IUPAC Name>
1-tert-butylbenzotriazole-5-carboxylic acid

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)N1C2=C(C=C(C=C2)C(=O)O)N=N1

>  <Isomeric SMILES>
CC(C)(C)N1C2=C(C=C(C=C2)C(=O)O)N=N1

>  <InChI Std. ID>
InChI=1S/C11H13N3O2/c1-11(2,3)14-9-5-4-7(10(15)16)6-8(9)12-13-14/h4-6H,1-3H3,(H,15,16)

>  <InChI Key>
PIEIBXKCDFTGNA-UHFFFAOYSA-N

