N2-(4-METHOXYPHENYL)-6-{[4-PHENYL-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-3-YLTHIO]METHYL}-1,3,5-TRIAZINE-2,4-DIAMINE

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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 XTLFFCPAOHYPAE-UHFFFAOYSA-N
Smiles COc1ccc(Nc2nc(N)nc(CSc3nnc(c4ccncc4)n3c5ccccc5)n2)cc1
InChI
InChI=1S/C24H21N9OS/c1-34-19-9-7-17(8-10-19)27-23-29-20(28-22(25)30-23)15-35-24-32-31-21(16-11-13-26-14-12-16)33(24)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H3,25,27,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21N9OS
Molecular Weight 483.55
AlogP 4.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 154.85
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2236096
PubChem 76329760
CONTENTS