5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol , CAS No.588673-93-2

CAS: 588673-93-2 Cat. No.: C1310771 PubChem CID: 4503809

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN1C(=NNC1=S)C(C)OC2=CC=CC=C2Cl
• IUPAC Name: 3-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
• InChIKey: VBAIBNFUSIVKKB-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-7-5-4-6-9(10)13/h4-8H,3H2,1-2H3,(H,15,18)
• Isomeric SMILES: CCN1C(=NNC1=S)C(C)OC2=CC=CC=C2Cl
• PubChem CID: 4503809

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Triazolines Triazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Triazoline - Azole - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Ether - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 283.780 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 283.055 Da
• Monoisotopic Mass: 283.055 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 350.000
• 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