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6-(4-methoxyphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
6-(4-methoxyphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
ID: BP-11123
CAS:27623-06-9
Supplier:BroadPharm

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SMILES:n1[nH]c(=S)[nH]c(=O)c1c1ccc(cc1)OC	
FORMULA: C10H9N3O2S
MASS: 235.2624
EXACT MASS: 235.0415475
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    2.1650     1.2500     0.0000 
   N   4    2.4999     2.1650     1.2500     0.0000 
   C   5    2.1650     2.4999     2.1650     1.2500     0.0000 
   C   6    1.2500     2.1650     2.5000     2.1650     1.2500     0.0000 
   O   7    3.3072     3.7500     3.3072     2.1651     1.2501     2.1651 
   S   8    3.3072     2.1650     1.2500     2.1650     3.3072     3.7500 
   C   9    2.1650     3.3072     3.7500     3.3072     2.1650     1.2500 
   C  10    3.3071     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    4.5069     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     4.5069     4.3301     3.3071     2.1650 
   O  15    5.7282     6.9597     7.5000     6.9597     5.7282     5.0000 
   C  16    6.2500     7.5000     8.1968     7.8062     6.6144     5.7282 

              O   7      S   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   S   8    4.3301     0.0000 
   C   9    2.5000     5.0000     0.0000 
   C  10    2.1651     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     2.1650     2.4999     2.1650     1.2500 
   C  14    3.7500     5.7282     1.2500     2.1650     2.4999     2.1650 
   O  15    5.4486     8.7500     3.7500     3.3072     2.1650     1.2500 
   C  16    6.4952     9.4373     4.5069     4.3301     3.3071     2.1650 

              C  13      C  14      O  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.2500     0.0000 
   O  15    2.1650     3.3072     0.0000 
   C  16    2.5000     3.7500     1.2500     0.0000 



ATOMIC CHARGES
   N   1   -0.1410915774
   N   2   -0.1207887698
   C   3    0.2233297767
   N   4   -0.1792452820
   C   5    0.3004516956
   C   6    0.1604999677
   O   7   -0.2634049271
   S   8   -0.0074629373
   C   9    0.0243872483
   C  10    0.0048234562
   C  11    0.0369515620
   C  12    0.1387351455
   C  13    0.0369515620
   C  14    0.0048234562
   O  15   -0.4714269474
   C  16    0.2524665708


BOND ANGLES
   2    1    6  Nar  Nar  Car    120.001
   1    2    3  Nar  Nar  Car    120.001
   2    3    4  Nar  Car  Nar    119.999
   2    3    8  Nar  Car   S2    120.001
   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    119.998
   6    5    7  Car  Car   O2    120.001
   1    6    5  Nar  Car  Car    119.999
   5    6    9  Car  Car  Car    120.001
   1    6    9  Nar  Car  Car    120.001
  10    9   14  Car  Car  Car    119.999
   6    9   10  Car  Car  Car    120.001
   6    9   14  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    119.999
  11   12   15  Car  Car   O3    120.001
  13   12   15  Car  Car   O3    120.001
  12   13   14  Car  Car  Car    120.001
   9   14   13  Car  Car  Car    120.001
  12   15   16  Car   O3   C3    120.001


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
  11   12   15   16    179.974
  13   12   15   16      0.026
   5    6    9   10      0.026
   5    6    9   14    179.974
   1    6    9   10    179.974
   1    6    9   14      0.026