ethyl 6-(1H-1,2,4-triazol-1-yl)nicotinate - ≥90% , CAS No.400075-29-8

CAS: 400075-29-8 Cat. No.: E988341 Molecular Weight: 218.22 PubChem CID: 2766805

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(C=C1)N2C=NC=N2
• IUPAC Name: ethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
• InChIKey: ZEQVEQQZDLZCAX-UHFFFAOYSA-N
• INCHI: 1S/C10H10N4O2/c1-2-16-10(15)8-3-4-9(12-5-8)14-7-11-6-13-14/h3-7H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN=C(C=C1)N2C=NC=N2
• PubChem CID: 2766805
• Molecular Weight: 218.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Pyridinecarboxylic acids Triazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole 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: 218.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 218.08 Da
• Monoisotopic Mass: 218.08 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• 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