1-(3-Nitro-1H-1,2,4-triazol-1-yl)propan-2-one - ≥95% , CAS No.60728-89-4

CAS: 60728-89-4 Cat. No.: N1054892 Molecular Weight: 170.128 PubChem CID: 1382047

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)CN1C=NC(=N1)[N+](=O)[O-]
• IUPAC Name: 1-(3-nitro-1,2,4-triazol-1-yl)propan-2-one
• InChIKey: LSBLHAUYFVFQSJ-UHFFFAOYSA-N
• INCHI: 1S/C5H6N4O3/c1-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
• Isomeric SMILES: CC(=O)CN1C=NC(=N1)[N+](=O)[O-]
• PubChem CID: 1382047
• Molecular Weight: 170.128

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Triazoles Heteroaromatic compounds Ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Azole - 1,2,4-triazole - Heteroaromatic compound - Ketone - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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: 170.130 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 170.044 Da
• Monoisotopic Mass: 170.044 Da
• Topological Polar Surface Area: 93.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 201.000
• 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