2-(2-FLUOROETHOXY)-6-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CVOZSYXWJHWARW-UHFFFAOYSA-N
Smiles	COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCCF)cccc3C(F)(F)F)nc12
InChI	InChI=1S/C16H15F4N5O5S/c1-28-11-8-21-15(29-2)25-13(11)22-14(23-25)24-31(26,27)12-9(16(18,19)20)4-3-5-10(12)30-7-6-17/h3-5,8H,6-7H2,1-2H3,(H,23,24)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H15F4N5O5S
Molecular Weight	465.38
AlogP	2.82
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	125.32
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against three to four-leaf stage Sesbania herbacea under field condition by foliar application method	Sesbania herbacea	10.0 gAi/ha
Post-emergence herbicidal activity against 3-4-leaf stage Echinochloa crus-galli (barnyard grass) under field condition by foliar application method	Echinochloa crus-galli	12.0 gAi/ha
Phytotoxicity against three to four-leaf stage japonica Oryza sativa (rice) under field condition by foliar application method	Oryza sativa	12.0 gAi/ha
Post-emergence herbicidal activity against two to three-leaf stage Schoenoplectiella juncoides under field condition by foliar application method	Schoenoplectiella juncoides	4.0 gAi/ha
Post-emergence herbicidal activity against 2-3-leaf stage Echinochloa crus-galli (barnyard grass) under field condition by foliar application method	Echinochloa crus-galli	5.0 gAi/ha
Phytotoxicity against two to three-leaf stage indica Oryza sativa (rice) under field condition by foliar application method	Oryza sativa	70.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Schoenoplectiella juncoides under field condition by water injection treatment method	Schoenoplectiella juncoides	5.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Monochoria vaginalis under field condition by water injection treatment method	Monochoria vaginalis	4.4 gAi/ha
Phytotoxicity against three-leaf stage Oryza sativa (rice) under field condition by water injection treatment method	Oryza sativa	8.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Echinochloa crus-galli (barnyard grass) under field condition by water injection treatment method	Echinochloa crus-galli	19.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Cyperus difformis under green-house condition by water injection treatment method	Cyperus difformis	8.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Schoenoplectiella juncoides under green-house condition by water injection treatment method	Schoenoplectiella juncoides	9.0 gAi/ha
Post-emergence herbicidal activity against three-leaf stage Echinochloa crus-galli (barnyard grass) under green-house condition by water injection treatment method	Echinochloa crus-galli	10.0 gAi/ha
Phytotoxicity against three-leaf stage Oryza sativa (rice) under green-house condition by water injection treatment method	Oryza sativa	14.0 gAi/ha
Post-emergence herbicidal activity against Avena fatua compound treated as foliar application measured after 2 weeks	Avena fatua	66.0 ppm
Phytotoxicity against Oryza sativa (rice)	Oryza sativa	250.0 ppm
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) compound treated as foliar application measured after 2 weeks	Digitaria sanguinalis	66.0 ppm
Post-emergence herbicidal activity against Sorghum halepense (Johnson grass) compound treated as foliar application measured after 2 weeks	Sorghum halepense	66.0 ppm
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) compound treated as foliar application measured after 2 weeks	Setaria faberi	66.0 ppm
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) compound treated as foliar application measured after 2 weeks	Echinochloa crus-galli	1.0 ppm
Post-emergence herbicidal activity against Alopecurus spp. compound treated as foliar application measured after 2 weeks	Alopecurus	66.0 ppm
Post-emergence herbicidal activity against Fallopia convolvulus compound treated as foliar application measured after 2 weeks	Fallopia convolvulus	6.0 ppm
Post-emergence herbicidal activity against Stellaria media compound treated as foliar application measured after 2 weeks	Stellaria media	6.0 ppm
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) compound treated as foliar application measured after 2 weeks	Ipomoea hederacea	6.0 ppm
Post-emergence herbicidal activity against Veronica hederifolia compound treated as foliar application measured after 2 weeks	Veronica hederifolia	6.0 ppm
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) compound treated as foliar application measured after 2 weeks	Abutilon theophrasti	6.0 ppm
Post-emergence herbicidal activity against Amaranthus retroflexus compound treated as foliar application measured after 2 weeks	Amaranthus retroflexus	6.0 ppm
Post-emergence herbicidal activity against Ipomoea spp. compound treated as foliar application measured after 2 weeks	Ipomoea	6.0 ppm
Post-emergence herbicidal activity against Helianthus spp. compound treated as foliar application measured after 2 weeks	Helianthus	6.0 ppm
Post-emergence herbicidal activity against Chenopodium album compound treated as foliar application measured after 2 weeks	Chenopodium album	6.0 ppm
Post-emergence herbicidal activity against Datura stramonium compound treated as foliar application measured after 2 weeks	Datura stramonium	6.0 ppm
Post-emergence herbicidal activity against Xanthium strumarium (cocklebur) compound treated as foliar application measured after 2 weeks	Xanthium strumarium	6.0 ppm
Post-emergence herbicidal activity against three-leaf stage Monochoria vaginalis under green-house condition by water injection treatment method	Monochoria vaginalis	5.2 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2289764
PubChem	18366177
SureChEMBL	SCHEMBL7864634

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