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[1,2,4]triazolo[1,5-a][1,3,5]triazin-7(6H)-one
[1,2,4]triazolo[1,5-a][1,3,5]triazin-7(6H)-one
ID: BP-12027
Supplier:BroadPharm

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SMILES:n12c(nc[nH]c1=O)ncn2	
FORMULA: C4H3N5O
MASS: 137.0995
EXACT MASS: 137.0337597
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5710     0.0000 
   C   3    0.6000     0.9956     0.0000 
   N   4    1.0341     0.6146     1.1584     0.0000 
   N   5    0.9694     0.7048     1.5521     1.2412     0.0000 
   N   6    1.1186     1.3007     0.6005     1.1535     1.9698     0.0000 
   N   7    0.6000     1.0044     1.0666     1.5775     0.9707     1.6534 
   C   8    1.2843     1.1255     1.0644     0.6580     1.8225     0.7211 
   C   9    0.9700     1.0543     1.5510     1.6659     0.5982     2.0879 
   O  10    1.0247     1.5383     0.6000     1.7584     1.9796     0.9543 

              N   7      C   8      C   9      O  10
              --------------------------------------------
   N   7    0.0000 
   C   8    1.8843     0.0000 
   C   9    0.6010     2.1403     0.0000 
   O  10    1.2238     1.5963     1.8098     0.0000 



ATOMIC CHARGES
   N   1   -0.1422430750
   C   2    0.2598329016
   C   3    0.3738502749
   N   4   -0.1873765144
   N   5   -0.1860150266
   N   6   -0.1683362897
   N   7   -0.1358861050
   C   8    0.2058783868
   C   9    0.2227129725
   O  10   -0.2424175250


BOND ANGLES
   2    1    3  Car  Nar  Car    116.445
   2    1    7  Car  Nar  Nar    118.111
   3    1    7  Car  Nar  Nar    125.444
   1    2    4  Nar  Car  Nar    121.395
   1    2    5  Nar  Car  Nar     98.351
   4    2    5  Nar  Car  Nar    140.253
   1    3    6  Nar  Car  Nar    137.426
   1    3   10  Nar  Car   O2    117.278
   6    3   10  Nar  Car   O2    105.295
   2    4    8  Car  Nar  Car    124.329
   2    5    9  Car  Nar  Car    107.732
   3    6    8  Car  Nar  Car    106.948
   1    7    9  Nar  Nar  Car    107.722
   4    8    6  Nar  Car  Nar    113.456
   5    9    7  Nar  Car  Nar    108.084


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1    7    179.974
   5    2    1    3    179.974
   5    2    1    7      0.026
   6    3    1    2      0.026
   6    3    1    7    179.974
  10    3    1    2    179.974
  10    3    1    7      0.026
   8    4    2    1      0.026
   8    4    2    5    179.974
   9    5    2    1      0.026
   9    5    2    4    179.974
   8    6    3    1      0.026
   8    6    3   10    179.974
   9    7    1    2      0.026
   9    7    1    3    179.974
   4    8    6    3      0.026
   5    9    7    1      0.026
   2    5    9    7      0.026
   2    4    8    6      0.026