{5-[4-(4-AMINO-3-METHYL-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL)PHENYL][1,3,4]OXADIAZOL-2-YLSULFANYL}-ACETIC ACID ETHYL ESTER

/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 SZSNDKSDKNHIKN-UHFFFAOYSA-N
Smiles CCOC(=O)CSc1oc(nn1)c2ccc(cc2)N3N=C(C)N(N)C3=O
InChI
InChI=1S/C15H16N6O4S/c1-3-24-12(22)8-26-14-18-17-13(25-14)10-4-6-11(7-5-10)21-15(23)20(16)9(2)19-21/h4-7H,3,8,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N6O4S
Molecular Weight 376.39
AlogP 0.94
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 152.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2299340
PubChem 76327848
CONTENTS