L 11204 , CAS No.55308-64-0

CAS: 55308-64-0 Cat. No.: L1272312 Summenformel: C₁₈H₁₇N₃O Molekulargewicht: 291.3

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

CCOC1=CC=CC(=C1)C2=NN3CCC4=CC=CC=C4C3=N2

IUPAC Name

2-(3-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-a]isoquinoline

InChIKey

NZDDMKIDRQAGND-UHFFFAOYSA-N

INCHI

1S/C18H17N3O/c1-2-22-15-8-5-7-14(12-15)17-19-18-16-9-4-3-6-13(16)10-11-21(18)20-17/h3-9,12H,2,10-11H2,1H3

Molekulargewicht

291.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Triazoles
        • Ebene5 Phenyltriazoles
          • Ebene6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 291.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 291.137 Da
• Monoisotopic Mass: 291.137 Da
• Topological Polar Surface Area: 39.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 377.000
• 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