7-ALLYL-3-(4-CHLORO-2-FLUORO-5-(PROP-2-YNYLOXY)PHENYL)-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-4(7H)-ONE

/static/temp/default.svg Search structure
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 FICZFFRKIJGBBR-UHFFFAOYSA-N
Smiles Fc1cc(Cl)c(OCC#C)cc1N2N=Nc3c(cnn3CC=C)C2=O
InChI
InChI=1S/C16H11ClFN5O2/c1-3-5-22-15-10(9-19-22)16(24)23(21-20-15)13-8-14(25-6-4-2)11(17)7-12(13)18/h2-3,7-9H,1,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11ClFN5O2
Molecular Weight 359.74
AlogP 4.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 72.08
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 187.5 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 0.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 3.4 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 7.4 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 187.5 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 0.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 375 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 0.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Digitaria sanguinalis 41.3 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 37.4 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Amaranthus retroflexus 88.6 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 87.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 18.5 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 7.4 %
Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy Zea mays 11.48 nM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 0.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 41.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 375 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 27.9 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 187.5 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 6.5 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Digitaria sanguinalis 19.4 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 187.5 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 21.3 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Amaranthus retroflexus 41.5 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Amaranthus retroflexus 12.2 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 187.5 g/ha using post-emergence treatment protocol Amaranthus retroflexus 7.3 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Echinochloa crus-galli 17.1 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Echinochloa crus-galli 11.2 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 187.5 g/ha using post-emergence treatment protocol Echinochloa crus-galli 7.3 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 17.4 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 375 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 13.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Digitaria sanguinalis 0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 187.5 g/ha using post-emergence treatment protocol Digitaria sanguinalis 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 375 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 187.5 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Echinochloa crus-galli 38.3 %

Cross References

Resources Reference
ChEMBL CHEMBL2253456
PubChem 25139307
CONTENTS