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4-Amino-5-(2-methoxy-5-methyl-phenyl)-4H-[1,2,4]triazole-3-thiol
4-Amino-5-(2-methoxy-5-methyl-phenyl)-4H-[1,2,4]triazole-3-thiol
ID: BP-11234
Supplier:BroadPharm

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SMILES:n1nc(n(c1c1c(ccc(c1)C)OC)N)S	
FORMULA: C10H12N4OS
MASS: 236.2935
EXACT MASS: 236.0731820
INTERATOMIC DISTANCES

              N   1      N   2      C   3      N   4      C   5      S   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.2500     0.0000 
   C   3    2.0225     1.2500     0.0000 
   N   4    2.0226     2.0226     1.2500     0.0000 
   C   5    1.2501     2.0226     2.0225     1.2501     0.0000 
   S   6    3.2345     2.2276     1.2501     2.2275     3.2346     0.0000 
   C   7    2.2276     3.2345     3.2345     2.2276     1.2500     4.4002 
   C   8    3.3459     4.1647     3.8260     2.6107     2.1650     4.8178 
   C   9    4.3911     5.3296     5.0693     3.8605     3.3072     6.0662 
   C  10    4.5974     5.7079     5.7079     4.5974     3.7500     6.8218 
   C  11    3.8604     5.0692     5.3295     4.3911     3.3071     6.5335 
   C  12    2.6107     3.8260     4.1647     3.3459     2.1650     5.3944 
   C  13    4.6308     5.8788     6.3224     5.4957     4.3301     7.5572 
   O  14    3.7454     4.2256     3.5275     2.2957     2.4999     4.2616 
   C  15    4.9949     5.4246     4.6160     3.4369     3.7500     5.1671 
   N  16    3.2345     3.2345     2.2275     1.2500     2.2275     2.7194 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2500     0.0000 
   C   9    2.1651     1.2501     0.0000 
   C  10    2.5000     2.1651     1.2500     0.0000 
   C  11    2.1650     2.5000     2.1651     1.2501     0.0000 
   C  12    1.2500     2.1650     2.5000     2.1651     1.2500     0.0000 
   C  13    3.3072     3.7500     3.3072     2.1651     1.2500     2.1650 
   O  14    2.1650     1.2500     2.1651     3.3072     3.7500     3.3072 
   C  15    3.3072     2.1651     2.5000     3.7500     4.5070     4.3301 
   N  16    2.7195     2.4885     3.6489     4.6517     4.7792     3.9648 

              C  13      O  14      C  15      N  16
              --------------------------------------------
   C  13    0.0000 
   O  14    5.0000     0.0000 
   C  15    5.7282     1.2501     0.0000 
   N  16    5.9877     1.5989     2.4579     0.0000 



ATOMIC CHARGES
   N   1   -0.1266773550
   N   2   -0.1198458822
   C   3    0.2196972344
   N   4   -0.1950353805
   C   5    0.1861312240
   S   6   -0.0078206996
   C   7    0.0709046887
   C   8    0.1416241467
   C   9    0.0366801766
   C  10   -0.0011412099
   C  11   -0.0215528898
   C  12    0.0018760297
   C  13    0.0310305414
   O  14   -0.4713260795
   C  15    0.2524685029
   N  16    0.0029869520


BOND ANGLES
   2    1    5  Nar  Nar  Car    108.003
   1    2    3  Nar  Nar  Car    107.999
   2    3    4  Nar  Car  Nar    108.005
   2    3    6  Nar  Car   S3    126.001
   4    3    6  Nar  Car   S3    125.994
   3    4    5  Car  Nar  Car    107.997
   3    4   16  Car  Nar   N3    126.004
   5    4   16  Car  Nar   N3    125.999
   1    5    4  Nar  Car  Nar    107.996
   4    5    7  Nar  Car  Car    126.002
   1    5    7  Nar  Car  Car    126.001
   8    7   12  Car  Car  Car    120.001
   5    7    8  Car  Car  Car    119.999
   5    7   12  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    120.001
   7    8   14  Car  Car   O3    120.001
   9    8   14  Car  Car   O3    119.998
   8    9   10  Car  Car  Car    119.998
   9   10   11  Car  Car  Car    119.998
  10   11   12  Car  Car  Car    120.001
  10   11   13  Car  Car   C3    119.998
  12   11   13  Car  Car   C3    120.001
   7   12   11  Car  Car  Car    120.001
   8   14   15  Car   O3   C3    119.998


TORSION ANGLES
   5    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3    6    179.974
   2    3    4    5      0.026
   2    3    4   16    179.974
   6    3    4    5    179.974
   6    3    4   16      0.026
   3    4    5    1      0.026
   3    4    5    7    179.974
  16    4    5    1    179.974
  16    4    5    7      0.026
   2    1    5    4      0.026
   2    1    5    7    179.974
  12    7    8    9      0.026
  12    7    8   14    179.974
   5    7    8    9    179.974
   5    7    8   14      0.026
   7    8    9   10      0.026
  14    8    9   10    179.974
   8    9   10   11      0.026
   9   10   11   12      0.026
   9   10   11   13    179.974
  10   11   12    7      0.026
  13   11   12    7    179.974
   8    7   12   11      0.026
   5    7   12   11    179.974
   7    8   14   15    179.974
   9    8   14   15      0.026
   4    5    7    8      0.026
   4    5    7   12    179.974
   1    5    7    8    179.974
   1    5    7   12      0.026