diethyl 2-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methylene}malonate , CAS No.866157-74-6

CAS: 866157-74-6 Cat. No.: D965850 Molecular Weight: 315.33 PubChem CID: 3767571

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CC1=CC=C(C=C1)N2C=NC=N2)C(=O)OCC
• IUPAC Name: diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate
• InChIKey: YTDXXHUOKUOWEB-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O4/c1-3-22-15(20)14(16(21)23-4-2)9-12-5-7-13(8-6-12)19-11-17-10-18-19/h5-11H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=CC1=CC=C(C=C1)N2C=NC=N2)C(=O)OCC
• PubChem CID: 3767571
• Molecular Weight: 315.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Phenyl-1,2,4-triazoles Fatty acid esters Dicarboxylic acids and derivatives Benzene and substituted derivatives Heteroaromatic compounds Enoate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid ester - Phenyltriazole - Phenyl-1,2,4-triazole - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Fatty acyl - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - 1,2,4-triazole - Triazole - Azole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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: 315.320 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 315.122 Da
• Monoisotopic Mass: 315.122 Da
• Topological Polar Surface Area: 83.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 425.000
• 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