3-(2-Morpholin-4-yl-2-oxoethyl)-1,2,3-benzotriazin-4-one , CAS No.440332-10-5

CAS: 440332-10-5 Cat. No.: M956253 Molecular Weight: 274.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)CN2C(=O)C3=CC=CC=C3N=N2
• IUPAC Name: 3-(2-morpholin-4-yl-2-oxoethyl)-1,2,3-benzotriazin-4-one
• InChIKey: WPZCSQVDZSJAHA-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4O3/c18-12(16-5-7-20-8-6-16)9-17-13(19)10-3-1-2-4-11(10)14-15-17/h1-4H,5-9H2
• Molecular Weight: 274.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzo-1,2,3-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzo-1,2,3-triazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,2,3-triazines
• Alternative Parents: Triazinones Morpholines Benzenoids 1,2,3-triazines Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Triazinone - Morpholine - Oxazinane - Triazine - Benzenoid - 1,2,3-triazine - Tertiary carboxylic acid amide - Heteroaromatic compound - Lactam - Carboxamide group - Ether - Dialkyl ether - Carboxylic acid derivative - Azacycle - Oxacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused 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: 274.280 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 274.107 Da
• Monoisotopic Mass: 274.107 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 420.000
• 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