1,3,5-Triazine-2,4(1H,3H)-dione - ≥98% , CAS No.71-33-0

CAS: 71-33-0 Cat. No.: T304463 Molecular Weight: 113.07 PubChem CID: 6275

GRADE & PURITY ≥98%

Synonyms

FSO760LQ2L | 1,5-Triazine-2,4(1H,3H)-dione | InChI=1/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8) | MFCD00023157 | BBL100011 | 1H-1,3,5-triazine-2,4-dione | AKOS015854531 | Allantoxaidin | Allantoxaidine | STL510951 | AZAURACIL, 5- | FT-0631307 | dihydr

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

FSO760LQ2L | 1, 5-Triazine-2, 4(1H, 3H)-dione | InChI=1/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H, (H2, 4, 5, 6, 7, 8) | MFCD00023157 | BBL100011 | 1H-1, 3, 5-triazine-2, 4-dione | AKOS015854531 | Allantoxaidin | Allantoxaidine | STL510951 | AZAURACIL, 5- | FT-0631307 | dihydr

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751048
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751048
• Canonical Smiles: C1=NC(=O)NC(=O)N1
• IUPAC Name: 1H-1,3,5-triazine-2,4-dione
• InChIKey: GEWRKGDRYZIFNP-UHFFFAOYSA-N
• INCHI: 1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)
• Isomeric SMILES: C1=NC(=O)NC(=O)N1
• PubChem CID: 6275
• Molecular Weight: 113.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Triazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Triazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazinones
• Alternative Parents: 1,3,5-triazines Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triazinone - 1,3,5-triazine - Heteroaromatic compound - Urea - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazinones. These are compounds containing a triazine ring which bears a ketone group a 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

Chemical and Physical Properties

• Flash Point(°C): 300.9°C
• Boil Point(°C): 573.9°C at 760 mmHg
• Molecular Weight: 113.080 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 113.023 Da
• Monoisotopic Mass: 113.023 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 162.000
• 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