N-(2-methoxy-5-nitrophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide , CAS No.379710-27-7

CAS: 379710-27-7 Cat. No.: N989757 Molecular Weight: 323.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=NN=C1SCC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC
• IUPAC Name: N-(2-methoxy-5-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• InChIKey: NCUJJPQJUFRVCU-UHFFFAOYSA-N
• INCHI: 1S/C12H13N5O4S/c1-16-7-13-15-12(16)22-6-11(18)14-9-5-8(17(19)20)3-4-10(9)21-2/h3-5,7H,6H2,1-2H3,(H,14,18)
• Molecular Weight: 323.330

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: Nitrophenyl ethers
• Alternative Parents: Anilides Methoxyanilines Phenoxy compounds Nitroaromatic compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers Alkylarylthioethers Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Anilide - Methoxyaniline - N-arylamide - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Nitroaromatic compound - Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Heteroaromatic compound - Azole - 1,2,4-triazole - Secondary carboxylic acid amide - Organic nitro compound - C-nitro compound - Carboxamide group - Carboxylic acid derivative - Ether - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Thioether - Organic 1,3-dipolar compound - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 323.330 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 323.069 Da
• Monoisotopic Mass: 323.069 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 407.000
• 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