(4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol , CAS No.21358-27-0

CAS: 21358-27-0 Cat. No.: A1306437 Molecular Weight: 247.32

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCN1C(=NNC1=S)C(C2=CC=CC=C2)O
• IUPAC Name: 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
• InChIKey: LHCIBNVRPCQANT-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)10(16)9-6-4-3-5-7-9/h2-7,10,16H,1,8H2,(H,14,17)
• Molecular Weight: 247.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Triazolines Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Azole - Triazoline - 1,2,4-triazole - Heteroaromatic compound - Secondary alcohol - Azacycle - Organoheterocyclic compound - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 247.320 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 247.078 Da
• Monoisotopic Mass: 247.078 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1