5-[(1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol , CAS No.897831-07-1

CAS: 897831-07-1 Cat. No.: B1318353 PubChem CID: 7424853

Storage

Room temperature

Shipped In

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Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C(=NNC1=S)COC2=CC3=C(C=C2)OCO3
• IUPAC Name: 3-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
• InChIKey: MFBGSWQZWQISKJ-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O3S/c1-14-10(12-13-11(14)18)5-15-7-2-3-8-9(4-7)17-6-16-8/h2-4H,5-6H2,1H3,(H,13,18)
• Isómeros SMILES: CN1C(=NNC1=S)COC2=CC3=C(C=C2)OCO3
• PubChem CID: 7424853

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Alkyl aryl ethers Benzenoids Triazolines Triazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Alkyl aryl ether - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Triazoline - Azacycle - Ether - Oxacycle - Acetal - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 265.290 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 265.052 Da
• Monoisotopic Mass: 265.052 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 377.000
• 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