4-AMINO-5-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL

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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 ...


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

Structure


InChI Key	OKNHZPGPLNUEPC-UHFFFAOYSA-N
Smiles	Nn1c(S)nnc1c2ccccc2
InChI	InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H8N4S
Molecular Weight	192.24
AlogP	1.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	95.52
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Fusarium verticillioides NCIM 1276 at 5 to 20 ug/ml after 24 hr by paper disk diffusion method	Fusarium verticillioides	16.0 mm
Antifungal activity against Trichoderma sp. ATCC 5248 at 5 to 20 ug/ml after 24 hr by paper disk diffusion method	Trichoderma	16.0 mm
Antifungal activity against Saccharomyces cerevisiae 180 at 5 to 20 ug/ml after 24 hr by paper disk diffusion method	Saccharomyces cerevisiae	16.0 mm
Antifungal activity against Aspergillus niger ATCC 4578 at 5 to 20 ug/ml after 24 hr by paper disk diffusion method	Aspergillus niger	16.0 mm
Antifungal activity against Fusarium verticillioides NCIM 1276 after 24 hr by paper disk diffusion method	Fusarium verticillioides	12.5 ug.mL-1
Antifungal activity against Trichoderma sp. ATCC 5248 after 24 hr by paper disk diffusion method	Trichoderma	12.5 ug.mL-1
Antifungal activity against Saccharomyces cerevisiae 180 after 24 hr by paper disk diffusion method	Saccharomyces cerevisiae	12.5 ug.mL-1
Antifungal activity against Aspergillus niger ATCC 4578 after 24 hr by paper disk diffusion method	Aspergillus niger	12.5 ug.mL-1
Antibacterial activity against Pseudomonas fluorescens ATCC 3458 5 to 20 ug/ml after 24 hr by paper disk diffusion method	Pseudomonas fluorescens	16.0 mm
Antibacterial activity against Pseudomonas aeruginosa MTCC 3363 5 to 20 ug/ml after 24 hr by paper disk diffusion method	Pseudomonas aeruginosa	16.0 mm
Antibacterial activity against Bacillus subtilis ATCC 6633 5 to 20 ug/ml after 24 hr by paper disk diffusion method	Bacillus subtilis	16.0 mm
Antibacterial activity against Escherichia coli DH5[alpha] at 5 to 20 ug/ml after 24 hr by paper disk diffusion method	Escherichia coli DH5[alpha]	16.0 mm
Antibacterial activity against Pseudomonas fluorescens ATCC 3458 after 24 hr by paper disk diffusion method	Pseudomonas fluorescens	12.5 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa MTCC 3363 after 24 hr by paper disk diffusion method	Pseudomonas aeruginosa	12.5 ug.mL-1
Antibacterial activity against Bacillus subtilis ATCC 6633 after 24 hr by paper disk diffusion method	Bacillus subtilis	12.5 ug.mL-1
Antibacterial activity against Escherichia coli DH5[alpha] after 24 hr by paper disk diffusion method	Escherichia coli DH5[alpha]	12.5 ug.mL-1
Induction of accumulation of trans-cinnamic acid in Solanum tuberosum (potato) tubers at 0.02 to 20 ng/disk after 24 hr relative to laminarin	Solanum tuberosum	3.0
Mixed-type inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase by Lineweaver-Burk plot analysis	Populus sieboldii x Populus grandidentata	None
Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level	Populus sieboldii x Populus grandidentata	320.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2016643
SureChEMBL	SCHEMBL1774028

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).