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

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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 CRRIXCGMTAQVGA-NOLJZWGESA-N
Smiles C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3
InChI
InChI=1S/C16H20ClN3O/c1-12-2-5-14(8-13-3-6-15(17)7-4-13)16(12,21)9-20-11-18-10-19-20/h3-4,6-7,10-12,14,21H,2,5,8-9H2,1H3/t12-,14-,16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20ClN3O
Molecular Weight 305.8
AlogP 3.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 50.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2287433
PubChem 67909670
SureChEMBL SCHEMBL9702538
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