2-[(5-MERCAPTO-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-5-METHYL-4-[(PYRIDIN-4-YLMETHYLENE)AMINO]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

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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 SWFDSIZKMIJSFW-RGVLZGJSSA-N
Smiles CC1=NN(Cc2nnc(S)n2c3ccccc3)C(=O)N1\N=C\c4ccncc4
InChI
InChI=1S/C18H16N8OS/c1-13-23-24(18(27)26(13)20-11-14-7-9-19-10-8-14)12-16-21-22-17(28)25(16)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,28)/b20-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N8OS
Molecular Weight 392.44
AlogP 1.94
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 130.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2296132
PubChem 76320358
CONTENTS