3D structure for 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid (DB06979)

24180714
  -OEChem-10051720543D

48 48  0     0  0  0  0  0  0999 V2000
   -3.8389   -0.8903   -0.0199 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092   -0.9026    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -2.2077    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    1.6560   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666    2.1748    0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1135    1.3340    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -0.4713   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    0.4094    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.3301   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -0.3918    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.5478   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690    0.4832    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.2582   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387   -0.3697    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.6235   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    0.4984    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    0.1727   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6582   -0.3477    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015    0.3483    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896    0.1527    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2462   -1.0653    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -1.0851   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -1.1636    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    1.0592    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    1.0675   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    0.9309    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.0347   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213   -1.0126    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -1.0788   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -1.2454    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -1.1558   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    1.0913   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    1.1750    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    0.9057    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.9176   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   -0.9609    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405   -1.0784   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.2722   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -1.2806    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3842    1.1029   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118    1.1929    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    0.8135    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.8163   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162   -0.9432    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444    0.2930   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6878   -1.0298   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    3.1787    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0759   -1.7655    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 48  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 47  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  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 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06979

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCSC1=C(N=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)

> <INCHI_KEY>
IEZPFPQAXAREGM-UHFFFAOYSA-N

> <FORMULA>
C15H27N3O2S

> <MOLECULAR_WEIGHT>
313.459

> <EXACT_MASS>
313.182397813

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.007754395673254

> <JCHEM_AVERAGE_POLARIZABILITY>
36.854886350754995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dodecylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.434165717666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.104940873815266

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.959628029388164

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6155715934508269

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
87.72959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid (DB06979)

Structure for 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid (DB06979)