methyl 2-((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetate , CAS No.496775-98-5

CAS: 496775-98-5 Cat. No.: M967896 Peso molecular: 356.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)OC)C3=CC=NC=C3
• IUPAC Name: methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
• InChIKey: PMWKPVCXFHDRPY-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4O3S/c1-23-14-5-3-13(4-6-14)21-16(12-7-9-18-10-8-12)19-20-17(21)25-11-15(22)24-2/h3-10H,11H2,1-2H3
• Peso molecular: 356.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Phenyl-1,2,4-triazoles Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers Methyl esters Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyl-1,2,4-triazole - Methoxyaniline - Phenoxy compound - Aryl thioether - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - 1,2,4-triazole - Methyl ester - Triazole - Heteroaromatic compound - Azole - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Thioether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 356.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 356.094 Da
• Monoisotopic Mass: 356.094 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 428.000
• 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