2-((1-(2-fluorophenyl)-1H-tetrazol-5-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide , CAS No.562866-60-8

CAS: 562866-60-8 Cat. No.: F990891 Molecular Weight: 334.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NC(=O)CSC2=NN=NN2C3=CC=CC=C3F
• IUPAC Name: 2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• InChIKey: VYXNUUXOJUMONB-UHFFFAOYSA-N
• INCHI: 1S/C13H11FN6O2S/c1-8-6-11(17-22-8)15-12(21)7-23-13-16-18-19-20(13)10-5-3-2-4-9(10)14/h2-6H,7H2,1H3,(H,15,17,21)
• Molecular Weight: 334.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: N-arylamides Alkylarylthioethers Fluorobenzenes Aryl fluorides Imidolactams Heteroaromatic compounds Isoxazoles Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Aryl thioether - N-arylamide - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Isoxazole - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Azacycle - Thioether - Carboxylic acid derivative - Oxacycle - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl 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: 334.330 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 334.065 Da
• Monoisotopic Mass: 334.065 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 420.000
• 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