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3-[1-(4-aminobutyl)-1h-1,2,3-triazol-4-yl]aniline trihydrochloride - 97%, high purity , CAS No.1788044-10-9
Basic Description
Specifications & Purity
≥97%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Triazoles
Intermediate Tree Nodes
Phenyltriazoles
Direct Parent
Phenyl-1,2,3-triazoles
Alternative Parents
Aniline and substituted anilines Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,3-triazole - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-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.
Names and Identifiers
Pubchem Sid
504772700
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504772700
IUPAC Name
3-[1-(4-aminobutyl)triazol-4-yl]aniline;trihydrochloride
INCHI
InChI=1S/C12H17N5.3ClH/c13-6-1-2-7-17-9-12(15-16-17)10-4-3-5-11(14)8-10;;;/h3-5,8-9H,1-2,6-7,13-14H2;3*1H
InChIKey
SMBHXENOQFJSDZ-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)N)C2=CN(N=N2)CCCCN.Cl.Cl.Cl
Isomeric SMILES
C1=CC(=CC(=C1)N)C2=CN(N=N2)CCCCN.Cl.Cl.Cl
PubChem CID
91933803
Molecular Weight
340.68
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Hygroscopic
Molecular Weight
340.700 g/mol
XLogP3
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
339.078 Da
Monoisotopic Mass
339.078 Da
Topological Polar Surface Area
82.800 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
223.000
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
4
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J2228178