4-ETHOXYCARBONYL-1-{[(4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETYL}THIOSEMICARBAZIDE

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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 OUSIUGDOMMNLFS-UHFFFAOYSA-N
Smiles CCOC(=O)NC(=S)NNC(=O)CSc1nnc(c2ccccc2)n1c3ccccc3
InChI
InChI=1S/C20H20N6O3S2/c1-2-29-20(28)21-18(30)24-22-16(27)13-31-19-25-23-17(14-9-5-3-6-10-14)26(19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,22,27)(H2,21,24,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N6O3S2
Molecular Weight 456.54
AlogP 4.01
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 167.55
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2297839
PubChem 76331376
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