4-(3-chlorophenyl)-5-(pyrrolidin-1-yl)-4H-1,2,4-triazole-3-thiol - ≥95% , CAS No.879319-52-5

CAS: 879319-52-5 Cat. No.: C1006096 Molecular Weight: 280.780

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C2=NNC(=S)N2C3=CC(=CC=C3)Cl
• IUPAC Name: 4-(3-chlorophenyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
• InChIKey: HUUSRIDVGXDBGE-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClN4S/c13-9-4-3-5-10(8-9)17-11(14-15-12(17)18)16-6-1-2-7-16/h3-5,8H,1-2,6-7H2,(H,15,18)
• Molecular Weight: 280.780

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Dialkylarylamines Chlorobenzenes Aryl chlorides Triazolines Pyrrolidines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Dialkylarylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - Pyrrolidine - Azacycle - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 280.780 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 280.055 Da
• Monoisotopic Mass: 280.055 Da
• Topological Polar Surface Area: 63.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 367.000
• 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