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4-[4-(3-nitrophenyl)-1H-1,2,3-triazol-1-yl]butan-1-amine - 97%, high purity , CAS No.1626413-51-1
Discover 4-[4-(3-nitrophenyl)-1H-1,2,3-triazol-1-yl]butan-1-amine by Aladdin Scientific in 97% for only $10,507.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Specifications & Purity
≥97%
Storage Temp
Room temperature
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
Nitrobenzenes Nitroaromatic compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,3-triazole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Organic oxide - Organic nitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic salt - Organic cation - 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
IUPAC Name
4-[4-(3-nitrophenyl)triazol-1-yl]butan-1-amine
INCHI
InChI=1S/C12H15N5O2/c13-6-1-2-7-16-9-12(14-15-16)10-4-3-5-11(8-10)17(18)19/h3-5,8-9H,1-2,6-7,13H2
InChIKey
VUZNHJRCHGAGEQ-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CN(N=N2)CCCCN
Isomeric SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CN(N=N2)CCCCN
Molecular Weight
261.285
Reaxy-Rn
27392455
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27392455&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
261.279 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
261.123 Da
Monoisotopic Mass
261.123 Da
Topological Polar Surface Area
103.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
296.000
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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