3-(2-CHLOROPHENYL)-4-(4-(HEXYLOXY)PHENYL)-4H-1,2,4-TRIAZOLE

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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 GHTNWKLLMZDRTB-UHFFFAOYSA-N
Smiles CCCCCCOc1ccc(cc1)n2cnnc2c3ccccc3Cl
InChI
InChI=1S/C20H22ClN3O/c1-2-3-4-7-14-25-17-12-10-16(11-13-17)24-15-22-23-20(24)18-8-5-6-9-19(18)21/h5-6,8-13,15H,2-4,7,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22ClN3O
Molecular Weight 355.86
AlogP 5.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 39.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2262023
PubChem 76326591
CONTENTS