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6-chloro-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine , CAS No.40971-95-7
Basic Description
Synonyms
SMR000282770 | Permanent Green Toner GT-376 | STK723017 | 6-chloro-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine, AldrichCPR | A914357 | MFCD00505462 | 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazine | PD061555 | EN300-24772 | 6-Chloro
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Triazolopyridazines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Triazolopyridazines
Alternative Parents
Pyridazines and derivatives Aryl chlorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Triazolopyridazine - Aryl chloride - Aryl halide - Pyridazine - Azole - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as triazolopyridazines. These are polycyclic compounds containing a triazole fused to a pyridazine. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridazine is a six-membered aromatic ring with two adjacent nitrogen atoms, and for carbon atoms.
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-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
INCHI
InChI=1S/C6H2ClF3N4/c7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3/h1-2H
InChIKey
IJESFQCCOFNOQG-UHFFFAOYSA-N
Smiles
C1=CC(=NN2C1=NN=C2C(F)(F)F)Cl
Isomeric SMILES
C1=CC(=NN2C1=NN=C2C(F)(F)F)Cl
Molecular Weight
222.56
Reaxy-Rn
1215903
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1215903&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
222.550 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
0
Exact Mass
221.992 Da
Monoisotopic Mass
221.992 Da
Topological Polar Surface Area
43.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
224.000
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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