N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

• ChemBase ID: 179886
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: c12n(c3c(nc1N(CC)CC)cccc3)cnn2
• Canonical SMILES: CCN(c1nc2ccccc2n2c1nnc2)CC
• InChI: InChI=1S/C13H15N5/c1-3-17(4-2)12-13-16-14-9-18(13)11-8-6-5-7-10(11)15-12/h5-9H,3-4H2,1-2H3
• InChIKey: KTRZFDUOUIVFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
• IUPAC Traditional name: N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
• Synonyms: CP-41475

Database IDs

• PubChem SID: 164235796
• PubChem CID: 654516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.402235
• LogD (pH = 7.4): 1.4022704
• Log P: 1.4022708
• Molar Refractivity: 74.1907 cm^3
• Polarizability: 27.533495 Å^3
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Adenosine A1, A2 receptor antagonist; Purine antagonist

Product Information

• Application(s): Antidepressant; Psychostimulant

REFERENCES

• 1. Trivedi BK,Bruns RF (1988)
• [1,2,4]Triazolo[4,3-a]quinoxalin-4-amines: a new class of A1 receptor selective adenosine antagonists.
• Journal of medicinal chemistry 31, 1011-4
• 2. Sarges R,Howard HR,Browne RG,Lebel LA,Seymour PA,Koe BK (1990)
• 4-Amino[1,2,4]triazolo[4,3-a]quinoxalines. A novel class of potent adenosine receptor antagonists and potential rapid-onset antidepressants.
• Journal of medicinal chemistry 33, 2240-54