4-((3-(Methylsulfanyl)anilino)methyl)-1(2H)-phthalazinone , CAS No.305368-08-5

CAS: 305368-08-5 Cat. No.: M951551 Molecular Weight: 297.38 PubChem CID: 3724614

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CSC1=CC=CC(=C1)NCC2=NNC(=O)C3=CC=CC=C32
• IUPAC Name: 4-[(3-methylsulfanylanilino)methyl]-2H-phthalazin-1-one
• InChIKey: QMPDDKSDOWFJJR-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3OS/c1-21-12-6-4-5-11(9-12)17-10-15-13-7-2-3-8-14(13)16(20)19-18-15/h2-9,17H,10H2,1H3,(H,19,20)
• Isomeric SMILES: CSC1=CC=CC(=C1)NCC2=NNC(=O)C3=CC=CC=C32
• PubChem CID: 3724614
• Molecular Weight: 297.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Thiophenol ethers Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Pyridazinones Alkylarylthioethers Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Thiophenol ether - Aniline or substituted anilines - Phenylalkylamine - Aryl thioether - Aralkylamine - Alkylarylthioether - Pyridazinone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Sulfenyl compound - Secondary amine - Thioether - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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: 297.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 297.094 Da
• Monoisotopic Mass: 297.094 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 412.000
• 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