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4-Amino-5-(2,5-dimethyl-furan-3-yl)-4H-[1,2,4]triazole-3-thiol
4-Amino-5-(2,5-dimethyl-furan-3-yl)-4H-[1,2,4]triazole-3-thiol
ID: BP-12024
Supplier:BroadPharm

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SMILES:c1(n(c(nn1)S)N)c1c(oc(c1)C)C	
FORMULA: C8H10N4OS
MASS: 210.2562
EXACT MASS: 210.0575320
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6024     0.0000 
   C   3    0.5975     1.0681     0.0000 
   N   4    0.5995     0.9705     1.0690     0.0000 
   C   5    0.9708     0.5989     1.5496     0.9679     0.0000 
   N   6    0.9706     0.9718     1.5502     0.5965     0.6010     0.0000 
   C   7    1.0641     1.6234     0.5969     1.3050     2.0290     1.8814 
   C   8    1.0667     1.3029     0.5991     1.6254     1.8813     2.0308 
   O   9    1.5509     2.0332     0.9717     1.8871     2.5172     2.4456 
   C  10    1.5502     1.8835     0.9706     2.0334     2.4435     2.5167 
   N  11    1.0847     0.5994     1.3290     1.5573     1.0541     1.5467 
   S  12    1.5519     1.0670     2.1084     1.5485     0.5991     1.0690 
   C  13    1.3272     1.9296     1.0814     1.2897     2.1944     1.8815 
   C  14    2.1503     2.4550     1.5711     2.6303     3.0280     3.1176 

              C   7      C   8      O   9      C  10      N  11      S  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9669     0.0000 
   O   9    0.6018     0.9701     0.0000 
   C  10    0.9681     0.6007     0.5974     0.0000 
   N  11    1.9259     1.2854     2.1945     1.8811     0.0000 
   S  12    2.6156     2.3629     3.0801     2.9495     1.2786     0.0000 
   C  13    0.6003     1.5551     1.0541     1.5425     2.3488     2.7930 
   C  14    1.4850     1.1522     0.9499     0.6010     2.3784     3.5144 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    2.0013     0.0000 



ATOMIC CHARGES
   C   1    0.1859222204
   N   2   -0.1950448667
   C   3    0.0702656188
   N   4   -0.1266869607
   C   5    0.2196971113
   N   6   -0.1198460075
   C   7    0.1257353190
   C   8    0.0387498208
   O   9   -0.4619005635
   C  10    0.1229198625
   N  11    0.0029868284
   S  12   -0.0078207001
   C  13    0.0725635867
   C  14    0.0724587305


BOND ANGLES
   2    1    3  Nar  Car  Car    125.780
   2    1    4  Nar  Car  Nar    107.693
   3    1    4  Car  Car  Nar    126.527
   1    2    5  Car  Nar  Car    107.820
   1    2   11  Car  Nar   N3    128.988
   5    2   11  Car  Nar   N3    123.192
   1    3    7  Car  Car  Car    125.975
   1    3    8  Car  Car  Car    126.128
   7    3    8  Car  Car  Car    107.897
   1    4    6  Car  Nar  Nar    108.483
   2    5   12  Nar  Car   S3    125.912
   2    5    6  Nar  Car  Nar    108.156
   6    5   12  Nar  Car   S3    125.932
   4    6    5  Nar  Nar  Car    107.848
   3    7    9  Car  Car   O2    108.306
   3    7   13  Car  Car   C3    129.174
   9    7   13   O2  Car   C3    122.520
   3    8   10  Car  Car  Car    108.000
   7    9   10  Car   O2  Car    107.664
   8   10   14  Car  Car   C3    147.011
   8   10    9  Car  Car   O2    108.133
   9   10   14   O2  Car   C3    104.855


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