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3-(5-Methyl-1H-tetrazol-1-yl)aniline , CAS No.500701-24-6
Basic Description
Synonyms
VS-03725 | Z381782956 | A871677 | DTXSID90291304 | FT-0678005 | MFCD08445793 | 3-(5-Methyl-1H-tetrazol-1-yl)aniline, AldrichCPR | BBL013263 | 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline | 3-(5-methyl-tetrazol-1-yl)-aniline | 3-(5-methyltetrazol-1-yl)anil
Storage Temp
Room temperature
Shipped In
Normal
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.
Names and Identifiers
IUPAC Name
3-(5-methyltetrazol-1-yl)aniline
INCHI
InChI=1S/C8H9N5/c1-6-10-11-12-13(6)8-4-2-3-7(9)5-8/h2-5H,9H2,1H3
InChIKey
LRZJCDOGEFFSDN-UHFFFAOYSA-N
Smiles
CC1=NN=NN1C2=CC=CC(=C2)N
Isomeric SMILES
CC1=NN=NN1C2=CC=CC(=C2)N
WGK Germany
3
Molecular Weight
175.19
Reaxy-Rn
157653
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=157653&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
175.190 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
175.086 Da
Monoisotopic Mass
175.086 Da
Topological Polar Surface Area
69.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
174.000
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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