3-(5-Mercapto-4-phenyl-4H-1,2,4-triazol-3-YL)propan-1-OL , CAS No.83503-21-3

CAS: 83503-21-3 Cat. No.: M1066118 PubChem CID: 1824509

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N2C(=NNC2=S)CCCO
• IUPAC Name: 3-(3-hydroxypropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
• InChIKey: NXQYJFFFOCXEOM-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3OS/c15-8-4-7-10-12-13-11(16)14(10)9-5-2-1-3-6-9/h1-3,5-6,15H,4,7-8H2,(H,13,16)
• Isómeros SMILES: C1=CC=C(C=C1)N2C(=NNC2=S)CCCO
• CAS alternativo: 83503-21-3
• PubChem CID: 1824509

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: Benzene and substituted derivatives Triazolines Heteroaromatic compounds Azacyclic compounds Primary alcohols Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Triazoline - Azacycle - Alcohol - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 235.310 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 235.078 Da
• Monoisotopic Mass: 235.078 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 287.000
• 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