3-(3-Ethyl-1,2,4-oxadiazol-5-YL)aniline - ≥95% , CAS No.1015846-73-7

CAS: 1015846-73-7 Cat. No.: E1338036 Molecular Weight: 189.21 PubChem CID: 28065015

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1=NOC(=N1)C2=CC(=CC=C2)N
• IUPAC Name: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)aniline
• InChIKey: QNURCZCTYZDDJD-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O/c1-2-9-12-10(14-13-9)7-4-3-5-8(11)6-7/h3-6H,2,11H2,1H3
• Isomeric SMILES: CCC1=NOC(=N1)C2=CC(=CC=C2)N
• PubChem CID: 28065015
• Molecular Weight: 189.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Aniline and substituted anilines Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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: 189.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.09 Da
• Monoisotopic Mass: 189.09 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 188.000
• 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