Sign In Join Free

Products Information

4-amino-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
4-amino-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
ID: BP-11235
Supplier:BroadPharm

Get a quote


SMILES:n1nc(n(c1c1c(cccc1)OCC)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    2.0226     1.2501     0.0000 
   N   4    2.0225     2.0226     1.2500     0.0000 
   C   5    1.2501     2.0226     2.0226     1.2500     0.0000 
   S   6    3.2345     2.2275     1.2499     2.2276     3.2345     0.0000 
   C   7    2.2276     3.2346     3.2345     2.2275     1.2500     4.4002 
   C   8    3.3459     4.1648     3.8260     2.6107     2.1650     4.8178 
   C   9    4.3911     5.3295     5.0692     3.8603     3.3071     6.0661 
   C  10    4.5974     5.7080     5.7079     4.5973     3.7500     6.8217 
   C  11    3.8605     5.0693     5.3296     4.3910     3.3072     6.5335 
   C  12    2.6107     3.8260     4.1647     3.3458     2.1650     5.3943 
   O  13    3.7455     4.2257     3.5275     2.2957     2.5000     4.2616 
   C  14    4.9949     5.4246     4.6160     3.4368     3.7500     5.1671 
   C  15    5.6983     5.8843     4.8785     3.8671     4.5069     5.1319 
   N  16    3.2345     3.2346     2.2275     1.2500     2.2275     2.7195 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2500     0.0000 
   C   9    2.1650     1.2500     0.0000 
   C  10    2.5000     2.1651     1.2501     0.0000 
   C  11    2.1651     2.5000     2.1651     1.2500     0.0000 
   C  12    1.2500     2.1650     2.5000     2.1651     1.2501     0.0000 
   O  13    2.1650     1.2500     2.1650     3.3072     3.7500     3.3071 
   C  14    3.3072     2.1650     2.4999     3.7500     4.5069     4.3301 
   C  15    4.3301     3.3071     3.7499     5.0000     5.7282     5.4486 
   N  16    2.7194     2.4885     3.6487     4.6516     4.7792     3.9647 

              O  13      C  14      C  15      N  16
              --------------------------------------------
   O  13    0.0000 
   C  14    1.2500     0.0000 
   C  15    2.1650     1.2500     0.0000 
   N  16    1.5988     2.4578     2.6631     0.0000 



ATOMIC CHARGES
   N   1   -0.1266772223
   N   2   -0.1198458817
   C   3    0.2196972349
   N   4   -0.1950352482
   C   5    0.1861411647
   S   6   -0.0078206996
   C   7    0.0712145228
   C   8    0.1414602587
   C   9    0.0370000491
   C  10    0.0031148359
   C  11    0.0003008118
   C  12    0.0061318072
   O  13   -0.4753604665
   C  14    0.2055273046
   C  15    0.0511645761
   N  16    0.0029869525


BOND ANGLES
   2    1    5  Nar  Nar  Car    108.002
   1    2    3  Nar  Nar  Car    107.998
   2    3    4  Nar  Car  Nar    107.998
   2    3    6  Nar  Car   S3    125.996
   4    3    6  Nar  Car   S3    126.006
   3    4    5  Car  Nar  Car    108.004
   3    4   16  Car  Nar   N3    125.996
   5    4   16  Car  Nar   N3    126.000
   1    5    4  Nar  Car  Nar    107.998
   4    5    7  Nar  Car  Car    126.000
   1    5    7  Nar  Car  Car    126.002
   8    7   12  Car  Car  Car    120.001
   5    7    8  Car  Car  Car    120.001
   5    7   12  Car  Car  Car    119.999
   7    8    9  Car  Car  Car    120.001
   7    8   13  Car  Car   O3    120.001
   9    8   13  Car  Car   O3    119.999
   8    9   10  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    119.998
  10   11   12  Car  Car  Car    119.998
   7   12   11  Car  Car  Car    120.001
   8   13   14  Car   O3   C3    120.001
  13   14   15   O3   C3   C3    120.001


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   13    179.974
   5    7    8    9    179.974
   5    7    8   13      0.026
   7    8    9   10      0.026
  13    8    9   10    179.974
   8    9   10   11      0.026
   9   10   11   12      0.026
  10   11   12    7      0.026
   8    7   12   11      0.026
   5    7   12   11    179.974
   8   13   14   15    179.974
   7    8   13   14    179.974
   9    8   13   14      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