6-(3-PENTYL-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE

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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 WALFXNMXRWZECP-UHFFFAOYSA-N
Smiles CCCCCc1nncn1c2ccc3nc(oc3c2)c4ccccc4
InChI
InChI=1S/C20H20N4O/c1-2-3-5-10-19-23-21-14-24(19)16-11-12-17-18(13-16)25-20(22-17)15-8-6-4-7-9-15/h4,6-9,11-14H,2-3,5,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N4O
Molecular Weight 332.4
AlogP 4.72
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 56.74
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2260755
PubChem 76315612
CONTENTS