2-chloro-N-(6-methyl-7-oxo-8,8a-dihydro-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide , CAS No.1256627-72-1

CAS: 1256627-72-1 Cat. No.: C975382 PubChem CID: 50878111

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NN2C(NC1=O)SC=C2NC(=O)CCl
• IUPAC Name: 2-chloro-N-(6-methyl-7-oxo-8,8a-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide
• InChIKey: ZHALGNAGGUQCGZ-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClN4O2S/c1-4-7(15)11-8-13(12-4)5(3-16-8)10-6(14)2-9/h3,8H,2H2,1H3,(H,10,14)(H,11,15)
• Isomeric SMILES: CC1=NN2C(NC1=O)SC=C2NC(=O)CCl
• Alternate CAS: 1256627-72-1
• PubChem CID: 50878111

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,2,4-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,2,4-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-triazines
• Alternative Parents: Thiazolines Chloroacetamides Thioenol ethers Secondary carboxylic acid amides N-alkylated hydrazones Lactams Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 1,2,4-triazine - Chloroacetamide - Meta-thiazoline - Carboxamide group - Lactam - Secondary carboxylic acid amide - Thioenolether - N-alkylated hydrazone - Carboxylic acid derivative - Hydrazone - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl chloride - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alkyl halide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
• 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: 260.700 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 260.013 Da
• Monoisotopic Mass: 260.013 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 409.000
• 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