3D structure for 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde

10113945
  -OEChem-10261720023D

48 50  0     1  0  0  0  0  0999 V2000
   -1.0940    3.9005    1.4343 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    2.2341   -2.5263 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    1.4764   -2.2403 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    2.5585   -0.6346 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -3.4974    1.7894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.6612    2.5388 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -2.7497    0.9271 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -2.0970    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.8662   -1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    0.6940    0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.1391    0.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6054   -1.1477    0.1740 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3252   -0.3129    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    1.1517    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.5732   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.7981   -1.4885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2629   -1.2977   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -2.0068   -2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0951    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    1.1340    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -2.0344   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -0.1111   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -1.5720    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.3512   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    3.0244    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    2.0633    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.3793   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    3.0085    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.6268   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -2.3531    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.1339    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -1.5965    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    1.5014    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.5509    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    0.0954   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -1.3878   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.3436   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -2.7806   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -1.0629   -3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -2.6818   -3.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -2.4358   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    2.1211   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    0.4003    2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -2.9623    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.4618   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    3.7571   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    2.0500    3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -0.0185    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 25  1  0  0  0  0
 19 42  1  0  0  0  0
 20 26  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01590

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AFBDSAJOMZYQAI-CNOZUTPLSA-N/SDF?record_type=3d

> <SMILES>
[H]N1C([H])([H])C([H])([H])O[C@]([H])(O[C@@]([H])(C2=C([H])C(=C([H])C(=C2[H])C(F)(F)F)C(F)(F)F)C([H])([H])[H])[C@]1([H])C1=C([H])C([H])=C(F)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18-/m1/s1

> <INCHI_KEY>
AFBDSAJOMZYQAI-CNOZUTPLSA-N

> <FORMULA>
C20H18F7NO2

> <MOLECULAR_WEIGHT>
437.3512

> <EXACT_MASS>
437.12257626

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19848445292044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.691210867666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.671811793302237

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
95.02700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde

Structure for 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde