5-(4-Hydroxyphenyl)-5-methyl-2-phenyl-1,2,4-triazolidin-3-one , CAS No.245039-31-0

CAS: 245039-31-0 Cat. No.: H1284075 Peso molecular: 269.3 PubChem CID: 2764931

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1(NC(=O)N(N1)C2=CC=CC=C2)C3=CC=C(C=C3)O
• IUPAC Name: 5-(4-hydroxyphenyl)-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
• InChIKey: SQVHGSURAIUIHW-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O2/c1-15(11-7-9-13(19)10-8-11)16-14(20)18(17-15)12-5-3-2-4-6-12/h2-10,17,19H,1H3,(H,16,20)
• Isómeros SMILES: CC1(NC(=O)N(N1)C2=CC=CC=C2)C3=CC=C(C=C3)O
• PubChem CID: 2764931
• Peso molecular: 269.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Triazolidinones Semicarbazides Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Semicarbazide - Triazolidine - 1,2,4-triazolidinone - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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: 269.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 269.116 Da
• Monoisotopic Mass: 269.116 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 362.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1