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4-Amino-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
4-Amino-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
ID: BP-12014
Supplier:BroadPharm

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SMILES:n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)N	
FORMULA: C11H14N4O3S
MASS: 282.3189
EXACT MASS: 282.0786613
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6024     0.0000 
   C   3    0.5989     0.9708     0.0000 
   N   4    0.9727     0.5992     0.9718     0.0000 
   N   5    0.9719     0.9707     0.6011     0.6007     0.0000 
   C   6    1.0681     0.5975     1.5496     1.0668     1.5503     0.0000 
   C   7    2.2036     1.7960     2.7351     2.2026     2.7360     1.1985 
   C   8    2.1049     1.5829     2.5536     1.8483     2.4291     1.0375 
   C   9    1.8522     1.5863     2.4311     2.1060     2.5569     1.0398 
   C  10    1.6064     1.0375     1.9975     1.2510     1.8350     0.6010 
   C  11    1.2513     1.0378     1.8334     1.6041     1.9971     0.6000 
   N  12    0.5994     1.0847     1.0541     1.5591     1.5468     1.3290 
   S  13    1.0670     1.5519     0.5991     1.5525     1.0690     2.1084 
   O  14    2.7930     2.3970     3.3333     2.7918     3.3340     1.7995 
   O  15    2.6365     2.0750     3.0316     2.2190     2.8187     1.5869 
   O  16    2.2216     2.0776     2.8196     2.6363     3.0336     1.5878 
   C  17    3.3015     2.8513     3.8121     3.1720     3.7449     2.2625 
   C  18    3.1422     2.6090     3.5768     2.8013     3.3987     2.0750 
   C  19    2.7591     2.5362     3.3508     3.0532     3.5062     1.9865 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    0.5975     1.0378     0.0000 
   C  10    1.0378     0.5975     1.2000     0.0000 
   C  11    1.0375     1.1985     0.6010     1.0398     0.0000 
   N  12    2.2596     2.3186     1.7816     1.9272     1.2232     0.0000 
   S  13    3.2690     3.1307     2.9090     2.5870     2.3087     1.2786 
   O  14    0.6010     1.0398     1.0375     1.5863     1.5869     2.8044 
   O  15    1.0398     0.6010     1.5863     1.0375     1.7995     2.8991 
   O  16    1.0378     1.5865     0.6000     1.8000     1.0398     1.9960 
   C  17    1.1091     1.3266     1.6244     1.9232     2.1422     3.3654 
   C  18    1.1985     1.0375     1.7960     1.5829     2.1600     3.3375 
   C  19    1.0560     1.6553     0.9509     2.0381     1.5235     2.5810 

              S  13      O  14      O  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   S  13    0.0000 
   O  14    3.8599     0.0000 
   O  15    3.6234     1.2000     0.0000 
   O  16    3.2291     1.1985     2.0776     0.0000 
   C  17    4.3624     0.6005     1.1918     1.7857     0.0000 
   C  18    4.1606     1.0378     0.5975     2.1600     0.7442     0.0000 
   C  19    3.7916     0.8824     2.0071     0.5993     1.3817     1.9201 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   N   1   -0.1951360005
   C   2    0.1834184122
   C   3    0.2196960174
   N   4   -0.1267791555
   N   5   -0.1198471207
   C   6    0.0435355654
   C   7    0.2060555112
   C   8    0.1755431481
   C   9    0.1755431481
   C  10    0.0433476519
   C  11    0.0433476519
   N  12    0.0029857309
   S  13   -0.0078207046
   O  14   -0.4653829476
   O  15   -0.4682616596
   O  16   -0.4682616596
   C  17    0.2527710053
   C  18    0.2526227029
   C  19    0.2526227029


BOND ANGLES
   2    1    3  Car  Nar  Car    107.820
   2    1   12  Car  Nar   N3    128.988
   3    1   12  Car  Nar   N3    123.192
   1    2    4  Nar  Car  Nar    108.093
   1    2    6  Nar  Car  Car    125.780
   4    2    6  Nar  Car  Car    126.127
   1    3    5  Nar  Car  Nar    108.161
   1    3   13  Nar  Car   S3    125.912
   5    3   13  Nar  Car   S3    125.927
   2    4    5  Car  Nar  Nar    107.999
   3    5    4  Car  Nar  Nar    107.927
   2    6   10  Car  Car  Car    119.917
   2    6   11  Car  Car  Car    120.140
  10    6   11  Car  Car  Car    119.944
   8    7   14  Car  Car   O3    119.944
   8    7    9  Car  Car  Car    120.140
   9    7   14  Car  Car   O3    119.917
   7    8   10  Car  Car  Car    120.140
   7    8   15  Car  Car   O3    119.944
  10    8   15  Car  Car   O3    119.917
  11    9   16  Car  Car   O3    119.944
   7    9   11  Car  Car  Car    119.917
   7    9   16  Car  Car   O3    120.140
   6   10    8  Car  Car  Car    119.917
   6   11    9  Car  Car  Car    119.944
   7   14   17  Car   O3   C3    134.761
   8   15   18  Car   O3   C3    119.917
   9   16   19  Car   O3   C3    104.899


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1   12    179.974
   6    2    1    3    179.974
   6    2    1   12      0.026
   5    3    1    2      0.026
   5    3    1   12    179.974
  13    3    1    2    179.974
  13    3    1   12      0.026
   5    4    2    1      0.026
   5    4    2    6    179.974
   4    5    3    1      0.026
   4    5    3   13    179.974
  10    6    2    1    179.974
  10    6    2    4      0.026
  11    6    2    1      0.026
  11    6    2    4    179.974
  14    7    8   10    179.974
  14    7    8   15      0.026
   9    7    8   10      0.026
   9    7    8   15    179.974
   7    8   10    6      0.026
  15    8   10    6    179.974
  16    9   11    6    179.974
   7    9   11    6      0.026
   8   10    6    2    179.974
   8   10    6   11      0.026
   9   11    6    2    179.974
   9   11    6   10      0.026
  17   14    7    8      0.026
  17   14    7    9    179.974
  18   15    8    7      0.026
  18   15    8   10    179.974
  19   16    9   11    179.974
  19   16    9    7      0.026
   2    4    5    3      0.026
  11    9    7    8      0.026
  11    9    7   14    179.974
  16    9    7    8    179.974
  16    9    7   14      0.026