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TRIADIMENOL
TRIADIMENOL ID: 669
CAS:55219-65-3
Supplier:Tetrahedron Scientific Inc

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SMILES:C(n1ncnc1)(C(C(C)(C)C)O)Oc1ccc(Cl)cc1	
FORMULA: C14H18ClN3O2
MASS: 295.7646
EXACT MASS: 295.1087545
INTERATOMIC DISTANCES

              C   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2151     0.0000 
   N   3    3.1616     1.9859     0.0000 
   N   4    2.1561     1.1987     1.9770     0.0000 
   C   5    1.2189     2.1173     3.7465     3.2501     0.0000 
   C   6    2.1625     1.2226     1.2375     1.9640     2.5429     0.0000 
   C   7    3.1473     1.9653     1.2077     1.2276     4.0581     1.9680 
   O   8    1.2330     2.1118     4.0749     2.5336     2.1223     3.2648 
   C   9    2.1218     3.2357     4.9630     4.2765     1.2225     3.7652 
   C  10    2.1057     2.4259     4.1262     2.2332     3.2153     3.6450 
   O  11    2.1112     2.4541     3.4659     3.6486     1.2169     2.2467 
   C  12    4.4063     4.2224     5.1901     3.3272     5.5957     5.2644 
  Cl  13    5.6088     5.3241     6.0356     4.3187     6.8085     6.2826 
   C  14    3.2338     3.6554     5.3021     3.3541     4.2262     4.8738 
   C  15    2.4378     2.0944     3.2944     1.3206     3.6567     3.1668 
   C  16    4.2318     4.3928     5.7469     3.7773     5.3191     5.5605 
   C  17    3.6682     3.2251     3.9864     2.1971     4.8871     4.1605 
   C  18    1.7378     2.9492     4.8938     3.7414     1.6468     3.8311 
   C  19    3.1130     4.0581     5.5131     5.1993     1.9494     4.2758 
   C  20    3.1615     4.3463     6.1535     5.2921     2.4373     4.9727 

              C   7      O   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.7297     0.0000 
   C   9    5.2005     2.4578     0.0000 
   C  10    3.4422     1.1979     3.6557     0.0000 
   O  11    4.1256     3.2367     2.1032     4.2168     0.0000 
   C  12    4.0814     3.6559     6.1138     2.4580     6.4645     0.0000 
  Cl  13    4.8575     4.8872     7.3450     3.6893     7.6387     1.2312 
   C  14    4.5096     2.1038     4.4063     1.2296     5.3194     2.1218 
   C  15    2.3904     2.1114     4.4071     1.2374     4.3968     2.1280 
   C  16    4.7661     3.2194     5.6004     2.1261     6.3429     1.2243 
   C  17    2.8609     3.2282     5.6066     2.1323     5.6023     1.2227 
   C  18    4.8394     1.4418     1.2248     2.5973     2.8454     5.0301 
   C  19    5.9710     3.6559     1.2249     4.8502     2.1474     7.3048 
   C  20    6.3039     3.1002     1.2244     4.2376     3.2797     6.6371 

             Cl  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Cl  13    0.0000 
   C  14    3.2475     0.0000 
   C  15    3.2509     2.1326     0.0000 
   C  16    2.1288     1.2229     2.4570     0.0000 
   C  17    2.1225     2.4522     1.2305     2.1197     0.0000 
   C  18    6.2562     3.2127     3.5407     4.4224     4.6696     0.0000 
   C  19    8.5350     5.6312     5.5118     6.8231     6.7315     2.4401 
   C  20    7.8530     4.7005     5.1963     5.9233     6.3269     1.6586 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.6479     0.0000 



ATOMIC CHARGES
   C   1    0.3042564486
   N   2   -0.1907415862
   N   3   -0.2006444608
   N   4   -0.1421402011
   C   5    0.2157788444
   C   6    0.2002953214
   C   7    0.2211032222
   O   8   -0.4542371891
   C   9    0.0338168343
   C  10    0.1409844324
   O  11   -0.2169734301
   C  12    0.0578711579
  Cl  13   -0.0822418633
   C  14    0.0378444773
   C  15    0.0378444773
   C  16    0.0145070017
   C  17    0.0145070017
   C  18    0.0027231703
   C  19    0.0027231703
   C  20    0.0027231703


BOND ANGLES
   2    1    5  Nar   C3   C3    120.886
   2    1    8  Nar   C3   O3    119.217
   5    1    8   C3   C3   O3    119.897
   1    2    4   C3  Nar  Nar    126.560
   1    2    6   C3  Nar  Car    125.027
   4    2    6  Nar  Nar  Car    108.413
   6    3    7  Car  Nar  Car    107.190
   2    4    7  Nar  Nar  Car    108.187
   1    5    9   C3   C3   C3    120.707
   1    5   11   C3   C3   O3    120.162
   9    5   11   C3   C3   O3    119.131
   2    6    3  Nar  Car  Nar    107.660
   3    7    4  Nar  Car  Nar    108.550
   1    8   10   C3   O3  Car    120.036
   5    9   18   C3   C3   C3     84.583
   5    9   19   C3   C3   C3    105.599
   5    9   20   C3   C3   C3    169.836
  18    9   19   C3   C3   C3    169.818
  18    9   20   C3   C3   C3     85.253
  19    9   20   C3   C3   C3     84.565
   8   10   14   O3  Car  Car    120.141
   8   10   15   O3  Car  Car    120.214
  14   10   15  Car  Car  Car    119.644
  13   12   17   Cl  Car  Car    119.745
  16   12   17  Car  Car  Car    120.044
  13   12   16   Cl  Car  Car    120.211
  10   14   16  Car  Car  Car    120.211
  10   15   17  Car  Car  Car    119.542
  12   16   14  Car  Car  Car    120.234
  12   17   15  Car  Car  Car    120.326


TORSION ANGLES
   4    2    1    5    179.974
   4    2    1    8      0.026
   6    2    1    5      0.026
   6    2    1    8    179.974
   7    3    6    2      0.026
   7    4    2    1    179.974
   7    4    2    6      0.026
   9    5    1    2    179.974
   9    5    1    8      0.026
  11    5    1    2      0.026
  11    5    1    8    179.974
   3    6    2    1    179.974
   3    6    2    4      0.026
   3    7    4    2      0.026
  10    8    1    2      0.026
  10    8    1    5    179.974
  18    9    5    1      0.026
  18    9    5   11    179.974
  19    9    5    1    179.974
  19    9    5   11      0.026
  20    9    5    1      0.026
  20    9    5   11    179.974
  14   10    8    1    179.974
  15   10    8    1      0.026
  13   12   17   15    179.974
  16   12   17   15      0.026
  16   14   10    8    179.974
  16   14   10   15      0.026
  17   15   10    8    179.974
  17   15   10   14      0.026
  12   16   14   10      0.026
  12   17   15   10      0.026
   4    7    3    6      0.026
  17   12   16   14      0.026
  13   12   16   14    179.974


CHIRAL ATOMS
  13   12   16   14    179.974
  13   12   16   14    179.974