2-(DIISOPROPYLAMINO)-N-(3-MERCAPTO-5-P-TOLYL-4H-1,2,4-TRIAZOL-4-YL)ACETAMIDE

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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 SPOREVJQBXNGSU-UHFFFAOYSA-N
Smiles CC(C)N(CC(=O)Nn1c(S)nnc1c2ccc(C)cc2)C(C)C
InChI
InChI=1S/C17H25N5OS/c1-11(2)21(12(3)4)10-15(23)20-22-16(18-19-17(22)24)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3,(H,19,24)(H,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N5OS
Molecular Weight 347.48
AlogP 3.34
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 101.84
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2234952
PubChem 76326073
CONTENTS