
 1-Propyl-1,2,3-benzotriazole-5-carboxylic acid

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.3977    0.5143   -1.4445 C   0  0  0  0  0
    2.9094    0.6602   -1.4939 C   0  0  0  0  0
    3.5079    0.7439   -0.0928 C   0  0  0  0  0
    4.9481    0.8806   -0.1274 N   0  0  0  0  0
    5.8969   -0.1071   -0.0863 C   0  0  0  0  0
    7.0878    0.6058   -0.1695 C   0  0  0  0  0
    8.3120   -0.0761   -0.1644 C   0  0  0  0  0
    8.2922   -1.4771   -0.0738 C   0  0  0  0  0
    7.0748   -2.1723    0.0107 C   0  0  0  0  0
    5.8456   -1.5010    0.0052 C   0  0  0  0  0
    9.5461   -2.2689   -0.0669 C   0  0  0  0  0
    9.6217   -3.4810    0.0166 O   0  0  0  0  0
   10.6469   -1.5045   -0.1685 O   0  0  0  0  0
    6.8187    1.9453   -0.2489 N   0  0  0  0  0
    5.5020    2.1038   -0.2218 N   0  0  0  0  0
    0.9889    0.4596   -2.4584 H   0  0  0  0  0
    0.9374    1.3690   -0.9384 H   0  0  0  0  0
    1.1089   -0.3976   -0.9120 H   0  0  0  0  0
    3.1672    1.5590   -2.0669 H   0  0  0  0  0
    3.3375   -0.1918   -2.0355 H   0  0  0  0  0
    3.2704   -0.1534    0.4893 H   0  0  0  0  0
    3.1080    1.6055    0.4547 H   0  0  0  0  0
    9.2386    0.4829   -0.2313 H   0  0  0  0  0
    7.0793   -3.2605    0.0807 H   0  0  0  0  0
    4.9091   -2.0449    0.0678 H   0  0  0  0  0
   11.3871   -2.1469   -0.1548 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
M  END

>  <Chemical Name>
1-Propyl-1,2,3-benzotriazole-5-carboxylic acid

>  <PubChem CID>
10058774

>  <Formula>
C10H11N3O2

>  <Molecular Weight>
205.217000

>  <IUPAC Name>
1-propylbenzotriazole-5-carboxylic acid

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1C2=C(C=C(C=C2)C(=O)O)N=N1

>  <Isomeric SMILES>
CCCN1C2=C(C=C(C=C2)C(=O)O)N=N1

>  <InChI Std. ID>
InChI=1S/C10H11N3O2/c1-2-5-13-9-4-3-7(10(14)15)6-8(9)11-12-13/h3-4,6H,2,5H2,1H3,(H,14,15)

>  <InChI Key>
JCDAFVMXCOGHRL-UHFFFAOYSA-N

