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5-(3-(Trifluoromethyl)Phenyl)-1H-Tetrazole - ≥97%, high purity , CAS No.92712-48-6
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Tetrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenyltetrazoles and derivatives
Alternative Parents
Trifluoromethylbenzenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyltetrazole - Trifluoromethylbenzene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to 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
5-[3-(trifluoromethyl)phenyl]-2H-tetrazole
INCHI
InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
InChIKey
KWSLGOVYXMQPPX-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)C(F)(F)F)C2=NNN=N2
Isomeric SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NNN=N2
PubChem CID
706933
Molecular Weight
214.15
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
159-162°
Molecular Weight
214.150 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
214.047 Da
Monoisotopic Mass
214.047 Da
Topological Polar Surface Area
54.500 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
220.000
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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