3-(4-Chlorophenyl)-2,5-dihydro-1,2,4-triazin-6(1H)-one - ≥98% , CAS No.84586-29-8

CAS: 84586-29-8 Cat. No.: C952505 Molecular Weight: 209.630 EC Number: 826-441-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(=O)NNC(=N1)C2=CC=C(C=C2)Cl
• IUPAC Name: 3-(4-chlorophenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
• InChIKey: WQFMCFJICWZFTM-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)9-11-5-8(14)12-13-9/h1-4H,5H2,(H,11,13)(H,12,14)
• Molecular Weight: 209.630

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Triazinones Chlorobenzenes Imidolactams Aryl chlorides 1,2,4-triazines Carboxylic acid hydrazides Amidrazones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Amidines Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Halobenzene - Chlorobenzene - Triazinone - Aryl chloride - 1,2,4-triazine - Imidolactam - Monocyclic benzene moiety - Aryl halide - Benzenoid - Triazine - Carboxylic acid amidrazone - Carboxylic acid hydrazide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Amidine - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 209.630 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 209.036 Da
• Monoisotopic Mass: 209.036 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 259.000
• 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