5-[(4-cyclohexylphenoxy)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol , CAS No.339012-73-6

CAS: 339012-73-6 Cat. No.: C1328142 PubChem CID: 822661

Storage

Room temperature

Shipped In

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Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Nombres e identificadores

• Sonrisas canónicas: CN1C(=NNC1=S)COC2=CC=C(C=C2)C3CCCCC3
• IUPAC Name: 3-[(4-cyclohexylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
• InChIKey: QHAARBCHUDMHMT-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3OS/c1-19-15(17-18-16(19)21)11-20-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,18,21)
• Isómeros SMILES: CN1C(=NNC1=S)COC2=CC=C(C=C2)C3CCCCC3
• PubChem CID: 822661

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Triazolines Triazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Azole - Triazoline - Heteroaromatic compound - 1,2,4-triazole - Ether - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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

Propiedades químicas y físicas

• Peso molecular: 303.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 303.141 Da
• Monoisotopic Mass: 303.141 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 398.000
• 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