4-phenyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol - ≥95% , CAS No.790263-64-8

CAS: 790263-64-8 Cat. No.: P949321 Peso molecular: 260.360

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)CC2=NNC(=S)N2C3=CC=CC=C3
• IUPAC Name: 4-phenyl-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
• InChIKey: ADJLAQQNOXHNAR-UHFFFAOYSA-N
• INCHI: 1S/C13H16N4S/c18-13-15-14-12(10-16-8-4-5-9-16)17(13)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,18)
• Peso molecular: 260.360

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Aralkylamines N-alkylpyrrolidines Benzene and substituted derivatives Triazolines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Triazoline - Pyrrolidine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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: 260.360 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 260.11 Da
• Monoisotopic Mass: 260.11 Da
• Topological Polar Surface Area: 63.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 343.000
• 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