5-(1H-1,2,4-Triazol-1-ylmethyl)-2-furoic acid , CAS No.299921-24-7

CAS: 299921-24-7 Cat. No.: H1333760 Peso molecular: 193.16 PubChem CID: 580796

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=C(OC(=C1)C(=O)O)CN2C=NC=N2
• IUPAC Name: 5-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylic acid
• InChIKey: XVLSHLTXQLXVJF-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O3/c12-8(13)7-2-1-6(14-7)3-11-5-9-4-10-11/h1-2,4-5H,3H2,(H,12,13)
• Isómeros SMILES: C1=C(OC(=C1)C(=O)O)CN2C=NC=N2
• PubChem CID: 580796
• Peso molecular: 193.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acids
• Alternative Parents: Triazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid - Azole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid derivative - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 193.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 193.049 Da
• Monoisotopic Mass: 193.049 Da
• Topological Polar Surface Area: 81.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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