
 CHEMBL377340

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.8797   -1.0286    0.6018 C   0  0  0  0  0
    1.9150    0.1783    0.5705 C   0  0  0  0  0
    0.8150   -0.1600   -0.4627 C   0  0  0  0  0
    1.2810    0.3027    1.9690 C   0  0  0  0  0
    2.5893    1.5078    0.1853 C   0  0  0  0  0
    1.8168    2.6700    0.0095 C   0  0  0  0  0
    2.3964    3.8733   -0.3945 C   0  0  0  0  0
    3.7628    3.9355   -0.6571 C   0  0  0  0  0
    4.5703    2.8044   -0.4978 C   0  0  0  0  0
    3.9768    1.6195   -0.0234 C   0  0  0  0  0
    6.0076    2.9076   -0.7867 C   0  0  0  0  0
    6.7202    3.9989   -0.5362 N   0  0  0  0  0
    8.0420    3.7282   -0.7481 N   0  0  0  0  0
    8.1239    2.4875   -1.1592 C   0  0  0  0  0
    6.8729    1.9286   -1.2759 N   0  0  0  0  0
    6.6062    0.6391   -1.8158 C   0  0  0  0  0
    5.4117    0.3793   -2.5018 C   0  0  0  0  0
    5.1537   -0.9097   -2.9648 C   0  0  0  0  0
    6.0748   -1.9335   -2.7847 C   0  0  0  0  0
    7.2808   -1.6701   -2.1395 C   0  0  0  0  0
    7.5532   -0.3858   -1.6612 C   0  0  0  0  0
    3.9866   -1.2134   -3.6006 O   0  0  0  0  0
    3.6658   -0.9022    1.3557 H   0  0  0  0  0
    3.3610   -1.1850   -0.3708 H   0  0  0  0  0
    2.3467   -1.9554    0.8489 H   0  0  0  0  0
    1.2289   -0.2063   -1.4770 H   0  0  0  0  0
    0.0086    0.5809   -0.4696 H   0  0  0  0  0
    0.3534   -1.1300   -0.2465 H   0  0  0  0  0
    2.0354    0.5568    2.7233 H   0  0  0  0  0
    0.8091   -0.6395    2.2735 H   0  0  0  0  0
    0.5066    1.0775    2.0041 H   0  0  0  0  0
    0.7438    2.6556    0.1915 H   0  0  0  0  0
    1.7815    4.7621   -0.5092 H   0  0  0  0  0
    4.2000    4.8796   -0.9784 H   0  0  0  0  0
    4.6183    0.7654    0.1741 H   0  0  0  0  0
    9.0377    1.9864   -1.4408 H   0  0  0  0  0
    4.6908    1.1672   -2.6964 H   0  0  0  0  0
    5.8534   -2.9340   -3.1471 H   0  0  0  0  0
    8.0024   -2.4705   -1.9962 H   0  0  0  0  0
    8.4888   -0.2317   -1.1283 H   0  0  0  0  0
    3.4165   -0.4261   -3.6115 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL377340

>  <PubChem CID>
10214859

>  <Formula>
C18H19N3O

>  <Molecular Weight>
293.370000

>  <IUPAC Name>
3-[3-(3-tert-butylphenyl)-1,2,4-triazol-4-yl]phenol

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CC=CC(=C1)C2=NN=CN2C3=CC(=CC=C3)O

>  <Isomeric SMILES>
CC(C)(C)C1=CC=CC(=C1)C2=NN=CN2C3=CC(=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C18H19N3O/c1-18(2,3)14-7-4-6-13(10-14)17-20-19-12-21(17)15-8-5-9-16(22)11-15/h4-12,22H,1-3H3

>  <InChI Key>
ADWNAWYRPYHKKB-UHFFFAOYSA-N

