8-METHYL-4-[(4-PHENYL-5-(THIEN-2-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO][1,2,4]TRIAZOLO[4,3-A]QUINOXALINE-1-AMINE

/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 BMWXEBUSJCQKGM-UHFFFAOYSA-N
Smiles Cc1ccc2nc(Sc3nnc(c4cccs4)n3c5ccccc5)c6nnc(N)n6c2c1
InChI
InChI=1S/C22H16N8S2/c1-13-9-10-15-16(12-13)30-19(26-27-21(30)23)20(24-15)32-22-28-25-18(17-8-5-11-31-17)29(22)14-6-3-2-4-7-14/h2-12H,1H3,(H2,23,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16N8S2
Molecular Weight 456.55
AlogP 5.73
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 153.35
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2237280
PubChem 71465707
CONTENTS