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1,2-Dihydro-3H-1,2,4-triazol-3-one
1,2-Dihydro-3H-1,2,4-triazol-3-one ID: API-42864
CAS:930-33-6
Supplier:APIchem

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SMILES:O=c1[nH][nH]cn1	ChemMol.com
FORMULA: C2H3N3O
MASS: 85.0647
EXACT MASS: 85.0276117
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7820     0.0000 
   N   3    2.5876     1.0000     0.0000 
   N   4    1.7821     1.6180     1.6180     0.0000 
   C   5    1.0001     1.0000     1.6180     0.9999     0.0000 
   C   6    2.5876     1.6180     0.9999     1.0000     1.6180     0.0000 
   H   7    1.9763     0.6200     1.4537     2.2159     1.4537     2.2159 
   H   8    3.1610     1.4537     0.6200     2.2160     2.2160     1.4537 
   H   9    3.1609     2.2159     1.4537     1.4537     2.2159     0.6200 

              H   7      H   8      H   9
              ---------------------------------
   H   7    0.0000 
   H   8    1.7289     0.0000 
   H   9    2.7973     1.7288     0.0000 



ATOMIC CHARGES
   O   1   -0.2432104066
   N   2   -0.2485283200
   N   3   -0.2855625722
   N   4   -0.1812171186
   C   5    0.3616931475
   C   6    0.1132815387
   H   7    0.1914955418
   H   8    0.1878576121
   H   9    0.1041905773


BOND ANGLES
   3    2    5  Nar  Nar  Car    107.997
   3    2    7  Nar  Nar   HC    126.001
   5    2    7  Car  Nar   HC    126.001
   2    3    6  Nar  Nar  Car    108.001
   2    3    8  Nar  Nar   HC    125.999
   6    3    8  Car  Nar   HC    126.000
   5    4    6  Car  Nar  Car    108.000
   1    5    2   O2  Car  Nar    125.995
   1    5    4   O2  Car  Nar    126.004
   2    5    4  Nar  Car  Nar    108.001
   3    6    4  Nar  Car  Nar    108.000
   3    6    9  Nar  Car   HC    126.002
   4    6    9  Nar  Car   HC    125.997


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