1-(2-(Azepan-1-yl)ethyl)-1H-1,2,3-triazole-4-carbaldehyde - ≥99% , CAS No.915370-11-5

CAS: 915370-11-5 Cat. No.: A944106 PubChem CID: 73013497

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CCCN(CC1)CCN2C=C(N=N2)C=O
• IUPAC Name: 1-[2-(azepan-1-yl)ethyl]triazole-4-carbaldehyde
• InChIKey: GMZJWCZAKHHVIA-UHFFFAOYSA-N
• INCHI: 1S/C11H18N4O/c16-10-11-9-15(13-12-11)8-7-14-5-3-1-2-4-6-14/h9-10H,1-8H2
• Isomeric SMILES: C1CCCN(CC1)CCN2C=C(N=N2)C=O
• PubChem CID: 73013497

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Aryl-aldehydes Vinylogous amides Triazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Azepane - Aryl-aldehyde - Azole - 1,2,3-triazole - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 222.290 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 222.148 Da
• Monoisotopic Mass: 222.148 Da
• Topological Polar Surface Area: 51.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 216.000
• 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