
 (S)-2-(4-oxo-6-(trifluoromethyl)benzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-p-tolylethyl)acetamide

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4300    0.2292   -7.0850 C   0  0  0  0  0
    3.2343   -0.2883   -5.9298 C   0  0  0  0  0
    4.0241    0.5754   -5.1662 C   0  0  0  0  0
    4.7268    0.0977   -4.0578 C   0  0  0  0  0
    4.6446   -1.2509   -3.6787 C   0  0  0  0  0
    3.8594   -2.1161   -4.4555 C   0  0  0  0  0
    3.1601   -1.6380   -5.5679 C   0  0  0  0  0
    5.3681   -1.7176   -2.4298 C   0  0  0  0  0
    4.3837   -2.1972   -1.3605 C   0  0  0  0  0
    6.3330   -2.7573   -2.7418 N   0  0  0  0  0
    7.5644   -2.8284   -2.1292 C   0  0  0  0  0
    7.9991   -1.9318   -1.4065 O   0  0  0  0  0
    8.4332   -4.0276   -2.5096 C   0  0  0  0  0
    7.6662   -5.1405   -3.0549 N   0  0  0  0  0
    7.1466   -6.0951   -2.2026 C   0  0  0  0  0
    7.2661   -6.0839   -0.9833 O   0  0  0  0  0
    6.3971   -7.1675   -2.8510 C   0  0  0  0  0
    6.2846   -7.0900   -4.2289 C   0  0  0  0  0
    5.5712   -8.0947   -4.8913 C   0  0  0  0  0
    4.9812   -9.1466   -4.1795 C   0  0  0  0  0
    5.0946   -9.2150   -2.7828 C   0  0  0  0  0
    5.8162   -8.2120   -2.1190 C   0  0  0  0  0
    4.4574  -10.3368   -1.9957 C   0  0  0  0  0
    5.3732  -11.0820   -1.3204 F   0  0  0  0  0
    3.5780   -9.8795   -1.0635 F   0  0  0  0  0
    3.7594  -11.2116   -2.7712 F   0  0  0  0  0
    6.8428   -6.0493   -4.9789 N   0  0  0  0  0
    7.4909   -5.1468   -4.4087 N   0  0  0  0  0
    1.3728    0.2862   -6.8064 H   0  0  0  0  0
    2.5381   -0.4281   -7.9536 H   0  0  0  0  0
    2.7599    1.2294   -7.3850 H   0  0  0  0  0
    4.0929    1.6307   -5.4209 H   0  0  0  0  0
    5.3300    0.7951   -3.4792 H   0  0  0  0  0
    3.7685   -3.1669   -4.1926 H   0  0  0  0  0
    2.5445   -2.3242   -6.1454 H   0  0  0  0  0
    5.9145   -0.8676   -2.0032 H   0  0  0  0  0
    3.8250   -3.0820   -1.6867 H   0  0  0  0  0
    3.6573   -1.4135   -1.1173 H   0  0  0  0  0
    4.9115   -2.4678   -0.4397 H   0  0  0  0  0
    6.0568   -3.5136   -3.3551 H   0  0  0  0  0
    8.9593   -4.3594   -1.6080 H   0  0  0  0  0
    9.1731   -3.7051   -3.2504 H   0  0  0  0  0
    5.4713   -8.0572   -5.9744 H   0  0  0  0  0
    4.4296   -9.9126   -4.7251 H   0  0  0  0  0
    5.9238   -8.2398   -1.0344 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 28  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 27  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 45  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
M  END

>  <Chemical Name>
(S)-2-(4-oxo-6-(trifluoromethyl)benzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-p-tolylethyl)acetamide

>  <PubChem CID>
121349746

>  <Formula>
C19H17F3N4O2

>  <Molecular Weight>
390.366000

>  <IUPAC Name>
N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(C)NC(=O)CN2C(=O)C3=C(C=CC(=C3)C(F)(F)F)N=N2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)[C@H](C)NC(=O)CN2C(=O)C3=C(C=CC(=C3)C(F)(F)F)N=N2

>  <InChI Std. ID>
InChI=1S/C19H17F3N4O2/c1-11-3-5-13(6-4-11)12(2)23-17(27)10-26-18(28)15-9-14(19(20,21)22)7-8-16(15)24-25-26/h3-9,12H,10H2,1-2H3,(H,23,27)/t12-/m0/s1

>  <InChI Key>
GMLBGSJQDOOBRU-LBPRGKRZSA-N

