5-(4-PHENYL-5-SULFANYL-4H-[1,2,4]TRIAZOL-3-YL)1H,3H,8HPYRIDO[2,3-D]PYRIMIDINE-2,4,7-TRIONE

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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 AIQXKAOFCIDGEM-UHFFFAOYSA-N
Smiles Sc1nnc(C2=CC(=O)NC3=C2C(=O)NC(=O)N3)n1c4ccccc4
InChI
InChI=1S/C15H10N6O3S/c22-9-6-8(10-11(16-9)17-14(24)18-13(10)23)12-19-20-15(25)21(12)7-4-2-1-3-5-7/h1-6H,(H,20,25)(H3,16,17,18,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10N6O3S
Molecular Weight 354.34
AlogP 0.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 156.81
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2298941
PubChem 76313367
CONTENTS