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4-Amino-5-(2-trifluoromethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
4-Amino-5-(2-trifluoromethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
ID: BP-12023
Supplier:BroadPharm

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SMILES:c1cccc(c1OC(F)(F)F)c1n(c(nn1)S)N	
FORMULA: C9H7F3N4OS
MASS: 276.2383
EXACT MASS: 276.0292665
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   C   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5855     1.7979     1.5854     1.0374     0.5979     1.0374 
   N   8    2.1059     2.2047     1.8508     1.2510     1.0673     1.6043 
   C   9    2.5562     2.7378     2.4311     1.8344     1.5505     1.9971 
   N  10    2.4312     2.7377     2.5562     1.9971     1.5505     1.8344 
   N  11    1.8510     2.2047     2.1059     1.6044     1.0674     1.2510 
   N  12    2.3206     2.2618     1.7808     1.2235     1.3291     1.9262 
   S  13    3.1321     3.2705     2.9079     2.3087     2.1081     2.5853 
   O  14    1.0375     1.5855     1.7979     1.5855     1.0374     0.5979 
   C  15    1.0548     1.6542     2.0368     1.9842     1.5209     0.9492 
   F  16    1.6336     2.2328     2.5658     2.4216     1.8834     1.3963 
   F  17    1.0379     1.5860     1.7984     1.5859     1.0378     0.5984 
   F  18    0.5210     1.0965     1.5585     1.6506     1.3392     0.7531 

              C   7      N   8      C   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   N  10    0.9708     0.9708     0.6000     0.0000 
   N  11    0.6001     0.9709     0.9708     0.6000     0.0000 
   N  12    1.0830     0.5999     1.0545     1.5459     1.5581     0.0000 
   S  13    1.5505     1.0673     0.5979     1.0673     1.5505     1.2783 
   O  14    1.1979     1.7957     2.0263     1.6914     1.1001     2.2481 
   C  15    1.7825     2.3824     2.6234     2.2648     1.6851     2.8044 
   F  16    1.9763     2.5527     2.6615     2.1963     1.6910     3.0539 
   F  17    1.1982     1.7959     2.0264     1.6914     1.1001     2.2484 
   F  18    1.7785     2.3557     2.7194     2.4799     1.8799     2.6677 

              S  13      O  14      C  15      F  16      F  17      F  18
              ------------------------------------------------------------------
   S  13    0.0000 
   O  14    2.6222     0.0000 
   C  15    3.2185     0.5981     0.0000 
   F  16    3.2324     0.8460     0.5979     0.0000 
   F  17    2.6223     0.0005     0.5980     0.8456     0.0000 
   F  18    3.3141     0.8453     0.5979     1.1957     0.8455     0.0000 




ATOMIC CHARGES
   C   1    0.0372868525
   C   2    0.0031185307
   C   3    0.0003008416
   C   4    0.0061355259
   C   5    0.0714975452
   C   6    0.1497135436
   C   7    0.1861448658
   N   8   -0.1950352324
   C   9    0.2196972349
   N  10   -0.1198458817
   N  11   -0.1266772064
   N  12    0.0029869525
   S  13   -0.0078206996
   O  14   -0.4043547570
   C  15    0.5752836895
   F  16   -0.1328106017
   F  17   -0.1328106017
   F  18   -0.1328106017


BOND ANGLES
   2    1    6  Car  Car  Car    119.996
   1    2    3  Car  Car  Car    119.996
   2    3    4  Car  Car  Car    120.003
   3    4    5  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    119.996
   6    5    7  Car  Car  Car    120.004
   4    5    6  Car  Car  Car    120.001
   5    6   14  Car  Car   O3    120.001
   1    6   14  Car  Car   O3    119.996
   1    6    5  Car  Car  Car    120.003
   5    7    8  Car  Car  Nar    126.007
   5    7   11  Car  Car  Nar    125.993
   8    7   11  Nar  Car  Nar    108.000
   7    8    9  Car  Nar  Car    108.003
   7    8   12  Car  Nar   N3    129.000
   9    8   12  Car  Nar   N3    122.997
   8    9   10  Nar  Car  Nar    107.999
   8    9   13  Nar  Car   S3    126.000
  10    9   13  Nar  Car   S3    126.001
   9   10   11  Car  Nar  Nar    108.005
   7   11   10  Car  Nar  Nar    107.993
   6   14   15  Car   O3   C3    105.049
  14   15   16   O3   C3    F     90.044
  14   15   17   O3   C3    F      0.046
  14   15   18   O3   C3    F     89.947
  16   15   17    F   C3    F     89.998
  16   15   18    F   C3    F    179.974
  17   15   18    F   C3    F     89.993


TORSION ANGLES
   4    5    7    8      0.026
   4    5    7   11    179.974
   6    5    7    8    179.974
   6    5    7   11      0.026
   5    7    8    9    179.974
   5    7    8   12      0.026
  11    7    8    9      0.026
  11    7    8   12    179.974
   7    8    9   10      0.026
   7    8    9   13    179.974
  12    8    9   10    179.974
  12    8    9   13      0.026
   8    9   10   11      0.026
  13    9   10   11    179.974
   9   10   11    7      0.026
  10   11    7    5    179.974
  10   11    7    8      0.026
   5    6   14   15    179.974
   1    6   14   15      0.026
   6   14   15   16    179.974
   6   14   15   17    179.974
   6   14   15   18      0.026
   6    1    2    3      0.026
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    7    179.974
   3    4    5    6      0.026
   7    5    6   14      0.026
   7    5    6    1    179.974
   4    5    6   14    179.974
   4    5    6    1      0.026
  14    6    1    2    179.974
   5    6    1    2      0.026