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6-(4-methylphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
6-(4-methylphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
ID: BP-11241
CAS:27623-05-8
Supplier:BroadPharm

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SMILES:n1[nH]c(=S)[nH]c(=O)c1c1ccc(cc1)C	
FORMULA: C10H9N3OS
MASS: 219.2630
EXACT MASS: 219.0466329
INTERATOMIC DISTANCES

              N   1      N   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.2500     0.0000 
   C   3    2.1651     1.2501     0.0000 
   N   4    2.5000     2.1651     1.2500     0.0000 
   C   5    2.1651     2.5000     2.1650     1.2500     0.0000 
   C   6    1.2501     2.1651     2.5000     2.1650     1.2500     0.0000 
   O   7    3.3072     3.7500     3.3071     2.1650     1.2500     2.1650 
   S   8    3.3072     2.1651     1.2500     2.1650     3.3072     3.7500 
   C   9    2.1651     3.3072     3.7500     3.3072     2.1650     1.2500 
   C  10    3.3072     4.3301     4.5069     3.7500     2.5000     2.1650 
   C  11    4.3301     5.4486     5.7282     5.0000     3.7500     3.3072 
   C  12    4.5070     5.7282     6.2500     5.7282     4.5069     3.7500 
   C  13    3.7500     5.0000     5.7282     5.4486     4.3301     3.3072 
   C  14    2.5000     3.7500     4.5070     4.3301     3.3072     2.1651 
   C  15    5.7282     6.9597     7.5000     6.9597     5.7282     5.0000 

              O   7      S   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   S   8    4.3301     0.0000 
   C   9    2.4999     5.0000     0.0000 
   C  10    2.1650     5.7282     1.2500     0.0000 
   C  11    3.3072     6.9597     2.1650     1.2500     0.0000 
   C  12    4.3301     7.5000     2.5000     2.1650     1.2500     0.0000 
   C  13    4.5069     6.9597     2.1651     2.5000     2.1651     1.2501 
   C  14    3.7500     5.7282     1.2501     2.1651     2.5000     2.1651 
   C  15    5.4486     8.7500     3.7500     3.3072     2.1650     1.2500 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.2500     0.0000 
   C  15    2.1651     3.3072     0.0000 



ATOMIC CHARGES
   N   1   -0.1410915891
   N   2   -0.1207887698
   C   3    0.2233297767
   N   4   -0.1792452820
   C   5    0.3004516839
   C   6    0.1604971849
   O   7   -0.2634049271
   S   8   -0.0074629373
   C   9    0.0241684074
   C  10    0.0013888524
   C  11   -0.0042048093
   C  12   -0.0218483014
   C  13   -0.0042048093
   C  14    0.0013888524
   C  15    0.0310266677


BOND ANGLES
   2    1    6  Nar  Nar  Car    119.998
   1    2    3  Nar  Nar  Car    119.998
   2    3    4  Nar  Car  Nar    120.001
   2    3    8  Nar  Car   S2    119.998
   4    3    8  Nar  Car   S2    120.001
   3    4    5  Car  Nar  Car    120.001
   4    5    6  Nar  Car  Car    120.001
   4    5    7  Nar  Car   O2    120.001
   6    5    7  Car  Car   O2    119.999
   1    6    5  Nar  Car  Car    120.001
   5    6    9  Car  Car  Car    120.001
   1    6    9  Nar  Car  Car    119.998
  10    9   14  Car  Car  Car    120.001
   6    9   10  Car  Car  Car    120.001
   6    9   14  Car  Car  Car    119.998
   9   10   11  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    120.001
  11   12   15  Car  Car   C3    120.001
  13   12   15  Car  Car   C3    119.998
  12   13   14  Car  Car  Car    119.998
   9   14   13  Car  Car  Car    119.998


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