6-methyl-3-((2-morpholinoethyl)amino)-1,2,4-triazin-5(4H)-one , CAS No.786660-61-5

CAS: 786660-61-5 Cat. No.: M1270303 Molecular Weight: 239.27

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NN=C(NC1=O)NCCN2CCOCC2
• IUPAC Name: 6-methyl-3-(2-morpholin-4-ylethylamino)-4H-1,2,4-triazin-5-one
• InChIKey: DLRRLQQHDGISIU-UHFFFAOYSA-N
• INCHI: 1S/C10H17N5O2/c1-8-9(16)12-10(14-13-8)11-2-3-15-4-6-17-7-5-15/h2-7H2,1H3,(H2,11,12,14,16)
• Molecular Weight: 239.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotriazines
• Alternative Parents: Secondary alkylarylamines Morpholines 1,2,4-triazines Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminotriazine - Secondary aliphatic/aromatic amine - Morpholine - Oxazinane - 1,2,4-triazine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Secondary amine - Ether - Dialkyl ether - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine 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: 239.270 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 239.138 Da
• Monoisotopic Mass: 239.138 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 347.000
• 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