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

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.8029    0.8434    0.3278 C   0  0  0  0  0
    0.0749    1.1540    1.5274 C   0  0  0  0  0
    1.4846    0.8572    1.0314 C   0  0  0  0  0
    1.3260   -0.2800    0.0060 C   0  0  0  0  0
   -0.1855   -0.4295   -0.2343 C   0  0  0  0  0
    2.0748   -0.0483   -1.2144 N   0  0  0  0  0
    3.0887   -0.8067   -1.7452 C   0  0  0  0  0
    3.4173   -0.1169   -2.9080 C   0  0  0  0  0
    4.4374   -0.5946   -3.7414 C   0  0  0  0  0
    5.1020   -1.7740   -3.3712 C   0  0  0  0  0
    4.7509   -2.4529   -2.1941 C   0  0  0  0  0
    3.7346   -1.9830   -1.3521 C   0  0  0  0  0
    6.1895   -2.3427   -4.2034 C   0  0  0  0  0
    6.8173   -3.3558   -3.9582 O   0  0  0  0  0
    6.4389   -1.6144   -5.3059 O   0  0  0  0  0
    2.6182    0.9861   -3.0315 N   0  0  0  0  0
    1.7952    1.0174   -1.9927 N   0  0  0  0  0
   -1.8525    0.7074    0.6044 H   0  0  0  0  0
   -0.7438    1.6535   -0.4082 H   0  0  0  0  0
   -0.1772    0.4898    2.3628 H   0  0  0  0  0
   -0.0355    2.1872    1.8690 H   0  0  0  0  0
    1.9172    1.7596    0.5834 H   0  0  0  0  0
    2.1405    0.5641    1.8581 H   0  0  0  0  0
    1.7024   -1.2132    0.4401 H   0  0  0  0  0
   -0.4580   -0.5897   -1.2822 H   0  0  0  0  0
   -0.5573   -1.2899    0.3369 H   0  0  0  0  0
    4.6893   -0.0521   -4.6458 H   0  0  0  0  0
    5.2771   -3.3687   -1.9222 H   0  0  0  0  0
    3.4718   -2.5164   -0.4447 H   0  0  0  0  0
    7.1649   -2.0982   -5.7530 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 24  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
M  END

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

>  <PubChem CID>
10198518

>  <Formula>
C12H13N3O2

>  <Molecular Weight>
231.255000

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

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=N2

>  <Isomeric SMILES>
C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=N2

>  <InChI Std. ID>
InChI=1S/C12H13N3O2/c16-12(17)8-5-6-11-10(7-8)13-14-15(11)9-3-1-2-4-9/h5-7,9H,1-4H2,(H,16,17)

>  <InChI Key>
PFTXWYUOGYWVRS-UHFFFAOYSA-N

