4-(4-methoxyphenyl)-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol - ≥97% , CAS No.109220-26-0

CAS: 109220-26-0 Cat. No.: M1063335 Peso molecular: 284.33 PubChem CID: 723525

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=NC=C3
• IUPAC Name: 4-(4-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
• InChIKey: MBKUEKQPGNCQRO-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4OS/c1-19-12-4-2-11(3-5-12)18-13(16-17-14(18)20)10-6-8-15-9-7-10/h2-9H,1H3,(H,17,20)
• Isómeros SMILES: COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=NC=C3
• PubChem CID: 723525
• Peso molecular: 284.33

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 Methoxybenzenes Anisoles Alkyl aryl ethers Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyl-1,2,4-triazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Triazoline - Triazole - 1,2,4-triazole - Heteroaromatic compound - Ether - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - 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: 284.340 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 284.073 Da
• Monoisotopic Mass: 284.073 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 387.000
• 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