3-HEXYL-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 XGMFTTPZPSXNCH-UHFFFAOYSA-N
Smiles CCCCCCOc1ccc(cc1)n2cnnc2CCCCCC
InChI
InChI=1S/C20H31N3O/c1-3-5-7-9-11-20-22-21-17-23(20)18-12-14-19(15-13-18)24-16-10-8-6-4-2/h12-15,17H,3-11,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H31N3O
Molecular Weight 329.48
AlogP 5.95
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 39.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2262015
PubChem 76308501
CONTENTS