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4-Amino-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
4-Amino-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
ID: BP-11280
CAS:61019-26-9
Supplier:BroadPharm

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SMILES:c1(n(c(nn1)S)N)c1c(OC)cccc1	
FORMULA: C9H10N4OS
MASS: 222.2669
EXACT MASS: 222.0575320
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2526     0.0000 
   N   3    1.2526     2.0250     0.0000 
   C   4    2.0239     1.2491     2.0228     0.0000 
   N   5    2.0239     2.0228     1.2491     1.2500     0.0000 
   C   6    1.2500     2.2305     2.2305     3.2359     3.2359     0.0000 
   N   7    2.2277     1.2491     3.2358     2.2274     3.2344     2.7203 
   C   8    2.1654     2.6135     3.3493     3.8275     4.1663     1.2507 
   S   9    3.2363     2.2270     3.2343     1.2502     2.2268     4.4023 
   C  10    2.1634     3.3467     2.6134     4.1646     3.8270     1.2471 
   O  11    2.4978     2.2962     3.7458     3.5277     4.2250     2.1625 
   C  12    3.3074     3.8631     4.3945     5.0708     5.3311     2.1654 
   C  13    3.7484     3.4370     4.9958     4.6161     5.4243     3.3054 
   C  14    3.3061     4.3925     3.8631     5.3298     5.0704     2.1634 
   C  15    3.7500     4.6003     4.6003     5.7093     5.7093     2.5000 

              N   7      C   8      S   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.4895     0.0000 
   S   9    2.7210     4.8204     0.0000 
   C  10    3.9628     2.1625     5.3946     0.0000 
   O  11    1.6004     1.2471     4.2640     3.3014     0.0000 
   C  12    3.6500     1.2500     6.0687     2.4978     2.1634     0.0000 
   C  13    2.4585     2.1625     5.1694     4.3250     1.2507     2.4978 
   C  14    4.7779     2.4978     6.5342     1.2500     3.7449     2.1625 
   C  15    4.6530     2.1654     6.8240     2.1634     3.3055     1.2507 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    4.5020     0.0000 
   C  15    3.7484     1.2471     0.0000 



ATOMIC CHARGES
   C   1    0.1861411747
   N   2   -0.1950352482
   N   3   -0.1266772223
   C   4    0.2196972349
   N   5   -0.1198458817
   C   6    0.0712169551
   N   7    0.0029869525
   C   8    0.1416440827
   S   9   -0.0078206996
   C  10    0.0061318172
   O  11   -0.4713258191
   C  12    0.0370024917
   C  13    0.2524685045
   C  14    0.0003008118
   C  15    0.0031148458


BOND ANGLES
   2    1    3  Nar  Car  Nar    107.861
   2    1    6  Nar  Car  Car    126.069
   3    1    6  Nar  Car  Car    126.069
   1    2    4  Car  Nar  Car    107.997
   1    2    7  Car  Nar   N3    125.858
   4    2    7  Car  Nar   N3    126.145
   1    3    5  Car  Nar  Nar    107.997
   2    4    9  Nar  Car   S3    126.014
   2    4    5  Nar  Car  Nar    108.072
   5    4    9  Nar  Car   S3    125.914
   3    5    4  Nar  Nar  Car    108.072
   1    6    8  Car  Car  Car    119.982
   1    6   10  Car  Car  Car    120.077
   8    6   10  Car  Car  Car    119.941
   6    8   11  Car  Car   O3    119.941
   6    8   12  Car  Car  Car    119.982
  11    8   12   O3  Car  Car    120.077
   6   10   14  Car  Car  Car    120.077
   8   11   13  Car   O3   C3    119.941
   8   12   15  Car  Car  Car    119.982
  10   14   15  Car  Car  Car    120.077
  12   15   14  Car  Car  Car    119.941


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