2-[(4-BENZYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3YL)METHYL]-4-(2-FURYLMETHYL)-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

/static/temp/default.svg Search structure
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 IOYWSZCBNBYBHK-UHFFFAOYSA-N
Smiles CC1=NN(CC2=NNC(=O)N2Cc3ccccc3)C(=O)N1Cc4occc4
InChI
InChI=1S/C18H18N6O3/c1-13-21-24(18(26)22(13)11-15-8-5-9-27-15)12-16-19-20-17(25)23(16)10-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H,20,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N6O3
Molecular Weight 366.37
AlogP 1.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 93.75
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2237962
PubChem 76319070
CONTENTS