3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine , CAS No.107974-07-2

CAS: 107974-07-2 Cat. No.: B1229701 Molecular Weight: 250.28

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)CSC3=NNC(=N3)N
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
• InChIKey: AKTFEEZWKATZMK-UHFFFAOYSA-N
• INCHI: 1S/C10H10N4O2S/c11-9-12-10(14-13-9)17-4-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H3,11,12,13,14)
• Molecular Weight: 250.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Alkylarylthioethers Benzenoids Triazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Acetals Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - 1,2,4-triazole - Heteroaromatic compound - Acetal - Thioether - Sulfenyl compound - Oxacycle - Azacycle - Amine - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 250.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 250.052 Da
• Monoisotopic Mass: 250.052 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 271.000
• 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