2-[3-(1H-1,2,4-triazol-5-ylthio)propyl]benzo[de]isoquinoline-1,3-dione , CAS No.690249-56-0

CAS: 690249-56-0 Cat. No.: H1269812 Molecular Weight: 338.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCSC4=NC=NN4
• IUPAC Name: 2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: ACUPQPGUHKDMKN-UHFFFAOYSA-N
• INCHI: 1S/C17H14N4O2S/c22-15-12-6-1-4-11-5-2-7-13(14(11)12)16(23)21(15)8-3-9-24-17-18-10-19-20-17/h1-2,4-7,10H,3,8-9H2,(H,18,19,20)
• Molecular Weight: 338.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Alkylarylthioethers N-substituted carboxylic acid imides Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Aryl thioether - Alkylarylthioether - Carboxylic acid imide, n-substituted - Benzenoid - Azole - Carboxylic acid imide - 1,2,4-triazole - Heteroaromatic compound - Sulfenyl compound - Carboxylic acid derivative - Thioether - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 338.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 338.084 Da
• Monoisotopic Mass: 338.084 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 473.000
• 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