ContaminantDB: Showing structure for CHEM060571: 5-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-phenyl-4H-1,2,4-triazol-3-ol

2746203
  -OEChem-09192611103D

35 37  0     0  0  0  0  0  0999 V2000
   -0.8056    1.9342   -0.5844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.1654    1.0931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739    1.5550    0.0231 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470   -0.3427   -0.9147 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810   -0.2346    1.2408 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -1.2792   -0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.7601    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -2.8874   -0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -2.8935    0.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.6993   -0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.6593    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -1.6359    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -1.0715   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -0.6710   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.5777   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.6606   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    1.3721    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.3404   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -0.0665   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.9614   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -1.3682   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    2.7662    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    2.7344   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.2220    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    3.4472    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -2.0677   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.4143   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.8935    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    0.8232   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    1.9969   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -3.7551   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -2.2116    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    3.3212    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    3.2654   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    4.5326    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746203

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
23
10
32
4
33
39
14
25
11
43
8
21
20
29
13
16
38
36
40
37
42
7
5
35
28
41
2
24
30
19
18
34
26
3
17
6
22
9
15
12
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.62
11 0.12
12 0.65
13 0.37
14 0.17
15 0.69
16 0.18
17 -0.15
18 -0.15
19 -0.14
2 -0.37
20 -0.15
21 0.16
22 -0.15
23 -0.15
24 1.16
25 -0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.34
5 -0.34
6 -0.57
7 -0.24
8 -0.37
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 acceptor
1 6 acceptor
1 8 donor
5 7 8 9 12 15 rings
6 10 14 16 19 20 21 rings
6 11 17 18 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0029E75B00000001

> <PUBCHEM_MMFF94_ENERGY>
75.2546

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18188216506847334700
10366900 7 17895482422907845962
10483366 6 18116170994916751988
11045977 3 18260834795690605403
12107183 9 17982459191845487977
12616971 3 18131343103573833743
12730499 353 18335991968577791874
12788726 201 17417544548315190609
13533116 47 18342175579123301813
13878862 14 18264746840782266805
13955234 65 18409727370225978586
14170010 4 18412822491643040448
14341114 176 18342178838612790627
14528608 73 18341046415088481951
14790565 3 17903643221532473405
14931854 50 18338250288695405204
15081414 286 18261393385872913421
15196674 1 18410011078517032959
15210252 30 18115874169041460260
15238133 3 16845298198653645787
17844677 252 18411704249425710929
20465049 17 18342752831602454678
21033648 29 17604134966173341261
21133410 127 17968650648355975156
221357 26 18410294666802289238
23522609 53 17845112782561147249
23559900 14 18412256225099692994
3004659 81 18341892965879855762
350125 39 18409167671320304276
44555599 121 18200315408456651385
46194498 28 18113340795592631404
474 4 18041560355277258164
5104073 3 18334856156060809147
57359948 33 12967138202437219347
633830 44 18335692883956066607

> <PUBCHEM_SHAPE_MULTIPOLES>
472.59
13.62
3.4
0.98
18.65
0.68
-0.16
1.44
1.01
-5.66
-0.18
-0.29
0.21
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.078

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060571: 5-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-phenyl-4H-1,2,4-triazol-3-ol

Structure for CHEM060571: 5-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-phenyl-4H-1,2,4-triazol-3-ol