4-pentyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one - ≥95% , CAS No.757221-12-8

CAS: 757221-12-8 Cat. No.: P996802 Molecular Weight: 288.370

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCN1C(=O)C2=CC=CC=C2N3C1=NNC3=S
• IUPAC Name: 4-pentyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• InChIKey: YOCBHSHCCGTRNO-UHFFFAOYSA-N
• INCHI: 1S/C14H16N4OS/c1-2-3-6-9-17-12(19)10-7-4-5-8-11(10)18-13(17)15-16-14(18)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,16,20)
• Molecular Weight: 288.370

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 Pyrimidones Benzenoids Vinylogous amides Triazoles Heteroaromatic compounds Lactams Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Triazolopyrimidine - Pyrimidone - Pyrimidine - Benzenoid - Azole - Triazole - 1,2,4-triazole - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - 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: 288.370 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 288.104 Da
• Monoisotopic Mass: 288.104 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 450.000
• 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