4-(4-CHLOROPHENYL)-3-PROPARGYLTHIO-4H-1,2,4-TRIAZOLE

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Search structure


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 ...


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

Structure


InChI Key	MGKCIGGZFVOLTB-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)n2cnnc2SCC#C
InChI	InChI=1S/C11H8ClN3S/c1-2-7-16-11-14-13-8-15(11)10-5-3-9(12)4-6-10/h1,3-6,8H,7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H8ClN3S
Molecular Weight	249.72
AlogP	3.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	56.01
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity	Reference
Bleaching activity against Lactuca sativa cv. Sacramento (lettuce) seedlings assessed as bleaching ratings at 1 ppm incubated for 4 days at 25 degC under 12 hr photoperiod	Lactuca sativa	0.0
Bleaching activity against Lactuca sativa cv. Sacramento (lettuce) seedlings assessed as bleaching ratings at 3 ppm incubated for 4 days at 25 degC under 12 hr photoperiod	Lactuca sativa	1.0
Bleaching activity against Lactuca sativa cv. Sacramento (lettuce) seedlings assessed as bleaching ratings at 5 ppm incubated for 4 days at 25 degC under 12 hr photoperiod	Lactuca sativa	2.0
Reduction in phytoene accumulation in Raphanus sativus cv. Osaka (radish) seedlings at at 100 uM incubated for 4 days at 25 degC under dark conditions relative to untreated control	Raphanus sativus	None
Induction of phytoene accumulation in Raphanus sativus cv. Osaka (radish) seedlings at at 10 to 100 uM incubated for 4 days at 25 degC under dark conditions	Raphanus sativus	None
Induction of phytoene accumulation in Raphanus sativus cv. Osaka (radish) seedlings at at 50 uM incubated for 4 days at 25 degC under dark conditions relative to untreated control	Raphanus sativus	150.0
Reduction in beta-carotene content in Raphanus sativus cv. Osaka (radish) seedlings at at 10 to 100 uM incubated for 4 days at 25 degC under dark conditions	Raphanus sativus	None
Reduction in chlorophyll content in Raphanus sativus cv. Osaka (radish) seedlings at 10 uM incubated for 4 days at 25 degC under dark conditions	Raphanus sativus	None
Reduction in carotenoid content in Raphanus sativus cv. Osaka (radish) seedlings at at 10 uM incubated for 4 days at 25 degC under dark conditions	Raphanus sativus	None
Reduction in chlorophyll content in Raphanus sativus cv. Osaka (radish) seedlings at 10 uM incubated for 4 days at 25 degC under 12 hr photoperiod by spectrophotometry	Raphanus sativus	60.0 %
Reduction in carotenoid content in Raphanus sativus cv. Osaka (radish) seedlings at at 10 uM incubated for 4 days at 25 degC under 12 hr photoperiod	Raphanus sativus	60.0 %
Reduction in chlorophyll content in Raphanus sativus cv. Osaka (radish) seedlings at 10 to 100 uM incubated for 4 days at 25 degC under 12 hr photoperiod by spectrophotometry	Raphanus sativus	None
Reduction in carotenoid content in Raphanus sativus cv. Osaka (radish) seedlings at 10 to 100 uM incubated for 4 days at 25 degC under 12 hr photoperiod	Raphanus sativus	None
Bleaching activity against Lactuca sativa cv. Sacramento (lettuce) seedlings assessed as bleaching ratings at 10 ppm incubated for 4 days at 25 degC under 12 hr photoperiod	Lactuca sativa	3.0
Bleaching activity against Lactuca sativa cv. Sacramento (lettuce) seedlings assessed as bleaching ratings at 25 ppm incubated for 4 days at 25 degC under 12 hr photoperiod	Lactuca sativa	4.0

Cross References

Resources	Reference
ChEMBL	CHEMBL2268906
PubChem	76319578

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).