5-Chloro-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazoline , CAS No.872197-91-6

CAS: 872197-91-6 Cat. No.: C1230172 Molecular Weight: 344.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)C2=C3N=C(C4=CC=CC=C4N3N=N2)Cl
• IUPAC Name: 3-(benzenesulfonyl)-5-chlorotriazolo[1,5-a]quinazoline
• InChIKey: LYFXAXCYUYOPFC-UHFFFAOYSA-N
• INCHI: 1S/C15H9ClN4O2S/c16-13-11-8-4-5-9-12(11)20-14(17-13)15(18-19-20)23(21,22)10-6-2-1-3-7-10/h1-9H
• Molecular Weight: 344.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Triazolopyrimidines Benzenesulfonyl compounds Halopyrimidines Aryl chlorides Triazoles Sulfones Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Benzenesulfonyl group - Triazolopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Heteroaromatic compound - Sulfone - Sulfonyl - Triazole - 1,2,3-triazole - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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: 344.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 344.013 Da
• Monoisotopic Mass: 344.013 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 534.000
• 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