1-(1,7-Dihydro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone , CAS No.1374509-60-0

CAS: 1374509-60-0 Cat. No.: D1010472 Número EC: 116-441-8 PubChem CID: 135633812

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(CN2C(=NC=N2)N1)C(=O)C
• IUPAC Name: 1-(5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
• InChIKey: QUPPKQQYLSOESW-UHFFFAOYSA-N
• INCHI: 1S/C8H10N4O/c1-5-7(6(2)13)3-12-8(11-5)9-4-10-12/h4H,3H2,1-2H3,(H,9,10,11)
• Isómeros SMILES: CC1=C(CN2C(=NC=N2)N1)C(=O)C
• CAS alternativo: 1374509-60-0
• PubChem CID: 135633812

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Hydropyrimidines Triazolines Ketones Amidrazones Propargyl-type 1,3-dipolar organic compounds Formamidines Azacyclic compounds Organic oxides Imines Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Hydropyrimidine - 1,6-dihydropyrimidine - Triazoline - Carboxylic acid amidrazone - Ketone - Formamidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amidine - Organic oxide - Organonitrogen compound - Organooxygen compound - Imine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 178.190 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.085 Da
• Monoisotopic Mass: 178.085 Da
• Topological Polar Surface Area: 59.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 273.000
• 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