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2，5，6，7，8，9-hexahydro-3H-[1，2，4]triazolo[4，3-a]azepin-3-one - ≥95%, high purity , CAS No.27182-43-0
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Azepines
Alternative Parents
Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Azepine - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
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(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
2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
INCHI
InChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
InChIKey
LBVMECGJURCSOI-UHFFFAOYSA-N
Smiles
C1CCC2=NNC(=O)N2CC1
Isomeric SMILES
C1CCC2=NNC(=O)N2CC1
PubChem CID
658233
Molecular Weight
153.18
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
153.180 g/mol
XLogP3
0.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
153.09 Da
Monoisotopic Mass
153.09 Da
Topological Polar Surface Area
44.700 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
212.000
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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