2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide , CAS No.331459-59-7

CAS: 331459-59-7 Cat. No.: M1233944 Molecular Weight: 293.3 PubChem CID: 2060858

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C=NN=C1SCC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
• InChIKey: HMMQDNJUMOTACP-UHFFFAOYSA-N
• INCHI: 1S/C11H11N5O3S/c1-15-7-12-14-11(15)20-6-10(17)13-8-3-2-4-9(5-8)16(18)19/h2-5,7H,6H2,1H3,(H,13,17)
• Isomeric SMILES: CN1C=NN=C1SCC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 2060858
• Molecular Weight: 293.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides N-arylamides Nitroaromatic compounds Alkylarylthioethers Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Aryl thioether - Nitroaromatic compound - N-arylamide - Alkylarylthioether - Azole - 1,2,4-triazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Thioether - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 293.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 293.058 Da
• Monoisotopic Mass: 293.058 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 364.000
• 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