4-(4-Ethyl-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol - ≥95% , CAS No.438030-02-5

CAS: 438030-02-5 Cat. No.: E1001021 Molecular Weight: 282.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=NC=C3
• IUPAC Name: 4-(4-ethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
• InChIKey: ZUEOPPKCLNDYAC-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4S/c1-2-11-3-5-13(6-4-11)19-14(17-18-15(19)20)12-7-9-16-10-8-12/h3-10H,2H2,1H3,(H,18,20)
• Molecular Weight: 282.400

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: Phenyl-1,2,4-triazoles Benzene and substituted derivatives 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 - Monocyclic benzene moiety - Benzenoid - Azole - Triazole - 1,2,4-triazole - Triazoline - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - 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: 282.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 282.094 Da
• Monoisotopic Mass: 282.094 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 381.000
• 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