5-Pyrazin-2-yl-1,3,4-oxadiazol-2-ol , CAS No.91144-81-9

CAS: 91144-81-9 Cat. No.: P1284414 PubChem CID: 45268253

Storage

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: C1=CN=C(C=N1)C2=NNC(=O)O2
• IUPAC Name: 5-pyrazin-2-yl-3H-1,3,4-oxadiazol-2-one
• InChIKey: XZMSQFXKJVQENL-UHFFFAOYSA-N
• INCHI: 1S/C6H4N4O2/c11-6-10-9-5(12-6)4-3-7-1-2-8-4/h1-3H,(H,10,11)
• Isomeric SMILES: C1=CN=C(C=N1)C2=NNC(=O)O2
• PubChem CID: 45268253

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazines
• Alternative Parents: Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine - Heteroaromatic compound - Oxadiazole - Azole - 1,3,4-oxadiazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four 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: 164.120 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 164.033 Da
• Monoisotopic Mass: 164.033 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 228.000
• 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