ethyl 4-[(E)-2-(dimethylamino)vinyl]-7-ethyl[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate - ≥95%, Stabilized with TBC , CAS No.1374510-96-9

CAS: 1374510-96-9 Cat. No.: E959183 PubChem CID: 66485148

GRADE & PURITY ≥95%, Stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥95%, Stabilized with TBC

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1=NN2C(=C(N=NC2=N1)C(=O)OCC)C=CN(C)C
• IUPAC Name: ethyl 4-[(E)-2-(dimethylamino)ethenyl]-7-ethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
• InChIKey: MXWJCEZYHBWRRF-BQYQJAHWSA-N
• INCHI: 1S/C13H18N6O2/c1-5-10-14-13-16-15-11(12(20)21-6-2)9(19(13)17-10)7-8-18(3)4/h7-8H,5-6H2,1-4H3/b8-7+
• Isomeric SMILES: CCC1=NN2C(=C(N=NC2=N1)C(=O)OCC)/C=C/N(C)C
• PubChem CID: 66485148

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: Vinylogous amides Triazoles Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Enamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-triazine - Azole - 1,2,4-triazole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Enamine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic 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: 290.320 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 290.149 Da
• Monoisotopic Mass: 290.149 Da
• Topological Polar Surface Area: 85.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 389.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1