5-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-cyclohexen-1-one , CAS No.685107-48-6

CAS: 685107-48-6 Cat. No.: F1261519 Molecular Weight: 273.27 PubChem CID: 3418567

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C(C(C(=CC1=O)O)N2C=NC=N2)C3=CC=C(C=C3)F
• IUPAC Name: 5-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
• InChIKey: SUOIYWANZVJQEM-UHFFFAOYSA-N
• INCHI: 1S/C14H12FN3O2/c15-10-3-1-9(2-4-10)12-5-11(19)6-13(20)14(12)18-8-16-7-17-18/h1-4,6-8,12,14,20H,5H2
• Isomeric SMILES: C1C(C(C(=CC1=O)O)N2C=NC=N2)C3=CC=C(C=C3)F
• PubChem CID: 3418567
• Molecular Weight: 273.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Cyclohexenones Aryl fluorides Vinylogous acids Triazoles Heteroaromatic compounds Enols Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclohexenone - Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Vinylogous acid - Ketone - Cyclic ketone - Enol - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 273.260 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 273.091 Da
• Monoisotopic Mass: 273.091 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 407.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1