4-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-2-{[(2-PIPERAZIN-1-YLETHYL)AMINO]METHYL}-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 KTDVQSLWPFGRBK-UHFFFAOYSA-N
Smiles CC1=NN(CNCCN2CCNCC2)C(=O)N1CCCn3ccnc3
InChI
InChI=1S/C16H28N8O/c1-15-20-24(14-19-5-11-21-9-3-17-4-10-21)16(25)23(15)8-2-7-22-12-6-18-13-22/h6,12-13,17,19H,2-5,7-11,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H28N8O
Molecular Weight 348.45
AlogP -1.43
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 81.02
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2296139
PubChem 76334800
CONTENTS