(1R,2R,5S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ISOBUTYLCYCLOPENTANOL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DEIIFEDOBNMWDY-YQVWRLOYSA-N
Smiles CC(C)C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3
InChI
InChI=1S/C19H26ClN3O/c1-14(2)9-16-5-6-17(10-15-3-7-18(20)8-4-15)19(16,24)11-23-13-21-12-22-23/h3-4,7-8,12-14,16-17,24H,5-6,9-11H2,1-2H3/t16-,17+,19+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26ClN3O
Molecular Weight 347.88
AlogP 4.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 50.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2287628
PubChem 76331063
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