2-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-5-(5-METHYL-2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)-1,3,4-OXADIAZOLE

/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 GMWZCTDTYNQXFN-UHFFFAOYSA-N
Smiles Cc1nnsc1c2oc(nn2)c3nn(nc3C)c4ccccc4
InChI
InChI=1S/C14H11N7OS/c1-8-11(19-21(18-8)10-6-4-3-5-7-10)13-16-17-14(22-13)12-9(2)15-20-23-12/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11N7OS
Molecular Weight 325.35
AlogP 2.46
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 123.65
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2252697
PubChem 44128138
CONTENTS