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6-Methoxy-3-(4-(trifluoromethyl)phenyl)-[1，2，4]triazolo[4，3-b]pyridazine - ≥98%, high purity , CAS No.289651-70-3
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Triazoles
Intermediate Tree Nodes
Phenyltriazoles
Direct Parent
Phenyl-1,2,4-triazoles
Alternative Parents
Trifluoromethylbenzenes Triazolopyridazines Alkyl aryl ethers Pyridazines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenyl-1,2,4-triazole - Trifluoromethylbenzene - Triazolopyridazine - Alkyl aryl ether - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
6-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
INCHI
InChI=1S/C13H9F3N4O/c1-21-11-7-6-10-17-18-12(20(10)19-11)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3
InChIKey
QYFCMHYWVYOKJR-UHFFFAOYSA-N
Smiles
COC1=NN2C(=NN=C2C3=CC=C(C=C3)C(F)(F)F)C=C1
Isomeric SMILES
COC1=NN2C(=NN=C2C3=CC=C(C=C3)C(F)(F)F)C=C1
Alternate CAS
289651-70-3
PubChem CID
2775307
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
294.230 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
2
Exact Mass
294.073 Da
Monoisotopic Mass
294.073 Da
Topological Polar Surface Area
52.300 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
360.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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