
 ethyl 5-(2,4-dichlorophenoxy)-3-(4-methylphenyl)-1,2,4-triazine-6-carboxylate

 42 44  0  0  0  0  0  0  0  0999 V2000
    5.5032   -0.4758   -3.0948 C   0  0  0  0  0
    5.7054   -0.6425   -1.5994 C   0  0  0  0  0
    5.9519    0.6313   -0.9851 O   0  0  0  0  0
    4.8500    1.3661   -0.6780 C   0  0  0  0  0
    3.6946    1.0276   -0.8743 O   0  0  0  0  0
    5.2661    2.6693   -0.1178 C   0  0  0  0  0
    4.4676    3.7930   -0.1851 C   0  0  0  0  0
    4.8546    4.9930    0.3164 N   0  0  0  0  0
    6.0954    5.0476    0.8383 C   0  0  0  0  0
    6.9148    3.9727    0.9120 N   0  0  0  0  0
    6.4948    2.7589    0.4362 N   0  0  0  0  0
    6.6209    6.3655    1.2370 C   0  0  0  0  0
    7.9744    6.5497    1.5756 C   0  0  0  0  0
    8.4841    7.8150    1.8912 C   0  0  0  0  0
    7.6547    8.9389    1.8722 C   0  0  0  0  0
    6.3008    8.7721    1.5736 C   0  0  0  0  0
    5.7956    7.5062    1.2564 C   0  0  0  0  0
    8.1976   10.2929    2.2203 C   0  0  0  0  0
    3.2312    3.7018   -0.8045 O   0  0  0  0  0
    2.6451    4.8365   -1.3216 C   0  0  0  0  0
    1.2525    4.9601   -1.2149 C   0  0  0  0  0
    0.5930    6.0581   -1.7719 C   0  0  0  0  0
    1.3270    7.0329   -2.4423 C   0  0  0  0  0
    2.7087    6.9119   -2.5769 C   0  0  0  0  0
    3.3650    5.8049   -2.0340 C   0  0  0  0  0
    0.5221    8.3924   -3.1231 Cl  0  0  0  0  0
    0.3063    3.7665   -0.4005 Cl  0  0  0  0  0
    5.3888   -1.4482   -3.5818 H   0  0  0  0  0
    6.3547    0.0470   -3.5427 H   0  0  0  0  0
    4.6139    0.1261   -3.3077 H   0  0  0  0  0
    6.5895   -1.2613   -1.4156 H   0  0  0  0  0
    4.8530   -1.1482   -1.1316 H   0  0  0  0  0
    8.6600    5.7029    1.5835 H   0  0  0  0  0
    9.5384    7.9143    2.1415 H   0  0  0  0  0
    5.6273    9.6266    1.5752 H   0  0  0  0  0
    4.7369    7.4197    1.0135 H   0  0  0  0  0
    7.6365   11.0819    1.7084 H   0  0  0  0  0
    9.2431   10.3853    1.9074 H   0  0  0  0  0
    8.1341   10.4566    3.3000 H   0  0  0  0  0
   -0.4868    6.1492   -1.6864 H   0  0  0  0  0
    3.2796    7.6694   -3.1078 H   0  0  0  0  0
    4.4398    5.7174   -2.1715 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
ethyl 5-(2,4-dichlorophenoxy)-3-(4-methylphenyl)-1,2,4-triazine-6-carboxylate

>  <PubChem CID>
6412316

>  <Formula>
C19H15Cl2N3O3

>  <Molecular Weight>
404.247000

>  <IUPAC Name>
ethyl 5-(2,4-dichlorophenoxy)-3-(4-methylphenyl)-1,2,4-triazine-6-carboxylate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=C(N=C(N=N1)C2=CC=C(C=C2)C)OC3=C(C=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CCOC(=O)C1=C(N=C(N=N1)C2=CC=C(C=C2)C)OC3=C(C=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H15Cl2N3O3/c1-3-26-19(25)16-18(27-15-9-8-13(20)10-14(15)21)22-17(24-23-16)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3

>  <InChI Key>
BADMJSRGAJLWDW-UHFFFAOYSA-N

