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2-(1H-Tetrazol-5-yl)-phenylamine - Reagent Grade, high purity , CAS No.18216-38-1
Basic Description
Synonyms
BBL009854 | AS-31696 | SCHEMBL3277728 | 4-[3-(trifluoromethyl)phenyl]-4-piperidinol hydrochloride, AldrichCPR | 2-(1h-tetrazol-5-yl)aniline | 5-(2-Aminophenyl)-1-H-tetrazole | 5-(2-aminophenyl)-1h-tetrazole | Benzenamine, 2-(2H-tetrazol-5-yl)- | BDBM50575
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Tetrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenyltetrazoles and derivatives
Alternative Parents
Aniline and substituted anilines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyltetrazole - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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)
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
2-(2H-tetrazol-5-yl)aniline
INCHI
InChI=1S/C7H7N5/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
InChIKey
GUCGQKSPWMDAEX-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)C2=NNN=N2)N
Isomeric SMILES
C1=CC=C(C(=C1)C2=NNN=N2)N
Molecular Weight
161.17
Reaxy-Rn
31016867
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31016867&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
161.160 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
161.07 Da
Monoisotopic Mass
161.07 Da
Topological Polar Surface Area
80.500 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
151.000
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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