7-ALLYL-3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-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 XBJDNYVHCMGWON-UHFFFAOYSA-N
Smiles Fc1cc(Cl)c(OCC=C)cc1N2N=Nc3c(cnn3CC=C)C2=O
InChI
InChI=1S/C16H13ClFN5O2/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/h3-4,7-9H,1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13ClFN5O2
Molecular Weight 361.76
AlogP 4.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
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 0.0 %
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 2.9 %
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 9.0 %
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 11.9 %
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 16.4 %
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 23.1 %
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 10.5 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 60.1 %
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 10.3 %
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 30.5 %
Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy Zea mays 64.57 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 16.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 34.4 %
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 0.0 %
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 11.1 %
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 1.6 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Amaranthus retroflexus 85.4 %
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 12.2 %
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 22.0 %
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 18.0 %
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 2.4 %
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 4.3 %
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 0.0 %
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 10.0 %
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 6.5 %
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 30.1 %
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 32.3 %

Cross References

Resources Reference
ChEMBL CHEMBL2253457
PubChem 25138998
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