2-methoxyethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate , CAS No.312508-59-1

CAS: 312508-59-1 Cat. No.: M977508 Molecular Weight: 268.230

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(N=NN1C2=NON=C2N)C(=O)OCCOC
• IUPAC Name: 2-methoxyethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate
• InChIKey: UOWYVTUFHZGHPQ-UHFFFAOYSA-N
• INCHI: 1S/C9H12N6O4/c1-5-6(9(16)18-4-3-17-2)11-14-15(5)8-7(10)12-19-13-8/h3-4H2,1-2H3,(H2,10,12)
• Molecular Weight: 268.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactams
• Alternative Parents: Vinylogous amides Triazoles Heteroaromatic compounds Furazans Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidolactam - Azole - Furazan - Oxadiazole - 1,2,3-triazole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Azacycle - Carboxylic acid derivative - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen 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

• Molecular Weight: 268.230 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 268.092 Da
• Monoisotopic Mass: 268.092 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 319.000
• 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