
 CHEMBL168892

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.7773   -0.4932    2.8366 C   0  0  0  0  0
    3.6925    0.3899    2.5714 O   0  0  0  0  0
    3.8495    1.2591    1.5252 C   0  0  0  0  0
    2.7465    2.0775    1.2723 C   0  0  0  0  0
    2.7739    3.0043    0.2304 C   0  0  0  0  0
    3.9118    3.1186   -0.5687 C   0  0  0  0  0
    5.0301    2.3085   -0.3289 C   0  0  0  0  0
    4.9875    1.3804    0.7261 C   0  0  0  0  0
    6.2286    2.4099   -1.1565 C   0  0  0  0  0
    6.3552    3.2201   -2.2196 N   0  0  0  0  0
    7.5944    2.9367   -2.6458 N   0  0  0  0  0
    8.1958    2.0055   -1.8511 C   0  0  0  0  0
    7.3549    1.6532   -0.9041 N   0  0  0  0  0
    9.5804    1.5082   -2.0713 C   0  0  0  0  0
    9.7743    0.8475   -3.4176 C   0  0  0  0  0
    9.0446   -0.3041   -3.7559 C   0  0  0  0  0
    9.2335   -0.9151   -4.9950 C   0  0  0  0  0
   10.1488   -0.3961   -5.9077 C   0  0  0  0  0
   10.8823    0.7431   -5.5775 C   0  0  0  0  0
   10.6980    1.3620   -4.3391 C   0  0  0  0  0
    8.2420   -2.4624   -5.4391 Br  0  0  0  0  0
    4.4885   -1.1341    3.6741 H   0  0  0  0  0
    5.6721    0.0620    3.1350 H   0  0  0  0  0
    4.9801   -1.1401    1.9774 H   0  0  0  0  0
    1.8578    1.9886    1.8922 H   0  0  0  0  0
    1.9100    3.6346    0.0407 H   0  0  0  0  0
    3.9230    3.8425   -1.3808 H   0  0  0  0  0
    5.8615    0.7602    0.9001 H   0  0  0  0  0
    7.9550    3.3970   -3.4738 H   0  0  0  0  0
    9.8408    0.7826   -1.2900 H   0  0  0  0  0
   10.2789    2.3455   -1.9537 H   0  0  0  0  0
    8.3288   -0.7205   -3.0487 H   0  0  0  0  0
   10.3009   -0.8725   -6.8725 H   0  0  0  0  0
   11.6041    1.1455   -6.2848 H   0  0  0  0  0
   11.2903    2.2431   -4.0990 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL168892

>  <PubChem CID>
44379847

>  <Formula>
C16H14BrN3O

>  <Molecular Weight>
344.212000

>  <IUPAC Name>
5-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2=NNC(=N2)CC3=CC(=CC=C3)Br

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2=NNC(=N2)CC3=CC(=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C16H14BrN3O/c1-21-14-7-3-5-12(10-14)16-18-15(19-20-16)9-11-4-2-6-13(17)8-11/h2-8,10H,9H2,1H3,(H,18,19,20)

>  <InChI Key>
AMTQODPEYYUGIN-UHFFFAOYSA-N

