
 DFMTI

 45 48  0  0  0  0  0  0  0  0999 V2000
    5.8096    1.2600   -1.3098 C   0  0  0  0  0
    4.7125    0.7020   -0.4800 C   0  0  0  0  0
    3.5844    1.3037    0.0566 C   0  0  0  0  0
    2.7239    0.3407    0.4991 N   0  0  0  0  0
    3.2833   -0.8390    0.2915 N   0  0  0  0  0
    4.5450   -0.6452   -0.1739 N   0  0  0  0  0
    5.4200   -1.7551   -0.2947 C   0  0  0  0  0
    6.8091   -1.6133   -0.2459 C   0  0  0  0  0
    7.6480   -2.7195   -0.3593 C   0  0  0  0  0
    7.0930   -3.9811   -0.5130 C   0  0  0  0  0
    5.7147   -4.1566   -0.5384 C   0  0  0  0  0
    4.8742   -3.0467   -0.4166 C   0  0  0  0  0
    7.8964   -5.0465   -0.6218 F   0  0  0  0  0
    7.3876   -0.4309   -0.0028 F   0  0  0  0  0
    3.2497    2.7196    0.0759 C   0  0  0  0  0
    1.8968    3.1052   -0.0126 C   0  0  0  0  0
    1.5836    4.4557   -0.0133 C   0  0  0  0  0
    2.5944    5.4079    0.0778 C   0  0  0  0  0
    3.9275    5.0725    0.1977 C   0  0  0  0  0
    4.2495    3.7119    0.2056 C   0  0  0  0  0
    1.9801    6.7369    0.0195 C   0  0  0  0  0
    2.5901    7.7848    0.1170 O   0  0  0  0  0
    0.6189    6.5411   -0.1598 N   0  0  0  0  0
    0.2547    5.1308   -0.0973 C   0  0  0  0  0
   -0.3494    7.6339   -0.1266 C   0  0  0  0  0
   -1.5814    7.3530   -0.9834 C   0  0  0  0  0
   -0.7482    7.9697    1.3102 C   0  0  0  0  0
    6.2281    0.5154   -1.9933 H   0  0  0  0  0
    6.6106    1.6617   -0.6827 H   0  0  0  0  0
    5.4383    2.0749   -1.9407 H   0  0  0  0  0
    8.7242   -2.5987   -0.3064 H   0  0  0  0  0
    5.3016   -5.1551   -0.6494 H   0  0  0  0  0
    3.7963   -3.2037   -0.4407 H   0  0  0  0  0
    1.1099    2.3585   -0.0882 H   0  0  0  0  0
    4.6902    5.8397    0.2832 H   0  0  0  0  0
    5.2935    3.4337    0.3256 H   0  0  0  0  0
   -0.3420    4.9479    0.8009 H   0  0  0  0  0
   -0.2849    4.8507   -1.0054 H   0  0  0  0  0
    0.1559    8.5166   -0.5390 H   0  0  0  0  0
   -2.1675    6.5173   -0.5862 H   0  0  0  0  0
   -1.2916    7.1015   -2.0094 H   0  0  0  0  0
   -2.2344    8.2314   -1.0228 H   0  0  0  0  0
   -1.2521    7.1254    1.7925 H   0  0  0  0  0
   -1.4255    8.8301    1.3346 H   0  0  0  0  0
    0.1321    8.2179    1.9130 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 24  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 24 37  1  0  0  0
 24 38  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
DFMTI

>  <PubChem CID>
15985251

>  <Formula>
C20H18F2N4O

>  <Molecular Weight>
368.388000

>  <IUPAC Name>
5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N=NN1C2=C(C=C(C=C2)F)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C

>  <Isomeric SMILES>
CC1=C(N=NN1C2=C(C=C(C=C2)F)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C

>  <InChI Std. ID>
InChI=1S/C20H18F2N4O/c1-11(2)25-10-14-8-13(4-6-16(14)20(25)27)19-12(3)26(24-23-19)18-7-5-15(21)9-17(18)22/h4-9,11H,10H2,1-3H3

>  <InChI Key>
KKZVYGIANGOHBS-UHFFFAOYSA-N

