Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=NNC(=N1)CCN
• IUPAC Name: 2-(1H-1,2,4-triazol-5-yl)ethanamine
• InChIKey: GQJKIUVXXQXJFO-UHFFFAOYSA-N
• INCHI: 1S/C4H8N4/c5-2-1-4-6-3-7-8-4/h3H,1-2,5H2,(H,6,7,8)
• Isomeric SMILES: C1=NNC(=N1)CCN
• PubChem CID: 193439
• Molecular Weight: 185.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: 2-arylethylamines
• Alternative Parents: Aralkylamines Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-arylethylamine - Aralkylamine - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 112.130 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 112.075 Da
• Monoisotopic Mass: 112.075 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 65.099
• 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