CAS 172673-23-3: 3H-1,2,4-Triazol-3-one, 5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-oxido-4-morpholinyl]methyl]-1,2-dihydro-, [2R-[2α(R*),3α]]-

Description: 3H-1,2,4-Triazol-3-one, with the CAS number 172673-23-3, is a chemical compound characterized by its triazole ring structure, which is a five-membered heterocyclic compound containing three nitrogen atoms. This specific derivative features a complex substituent that includes a morpholine moiety and multiple aromatic groups, including a trifluoromethyl-substituted phenyl and a fluorophenyl group. The presence of these functional groups suggests potential applications in medicinal chemistry, particularly in the development of pharmaceuticals due to their ability to interact with biological targets. The trifluoromethyl group often enhances lipophilicity and metabolic stability, while the morpholine ring can contribute to the compound's solubility and binding properties. Additionally, the compound may exhibit interesting biological activities, making it a candidate for further research in drug discovery. Its synthesis and characterization would typically involve standard organic chemistry techniques, including purification methods such as chromatography. Overall, this compound represents a class of triazole derivatives that are of significant interest in various fields, including agrochemicals and pharmaceuticals.

Formula: C₂₃H₂₁F₇N₄O₄

InChI: InChI=1S/C23H21F7N4O4/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)38-20-19(13-2-4-17(24)5-3-13)34(36,6-7-37-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-,34?/m1/s1

InChI key: InChIKey=CXAQOLFUIZCJSQ-FMSQANQXSA-N

SMILES: O=C1NN=C(N1)CN2(=O)CCOC(OC(C=3C=C(C=C(C3)C(F)(F)F)C(F)(F)F)C)C2C4=CC=C(F)C=C4

Synonyms:

• 3H-1,2,4-Triazol-3-one, 5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-oxido-4-morpholinyl]methyl]-1,2-dihydro-, [2R-[2α(R*),3α]]-
• 3H-1,2,4-Triazol-3-one, 5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-, N-oxide, [2R-[2α(R*),3α]]-

Aprepitant Impurity 15

CAS: 172673-23-3

• Formula: C₂₃H₂₂F₆N₄O₄
• Molecular weight: 532.44

Aprepitant N-Oxide

CAS: 172673-23-3

• Formula: C₂₃H₂₁F₇N₄O₄
• Color and Shape: Neat
• Molecular weight: 550.426

Aprepitant-d4 N-Oxide

CAS: 172673-23-3

• Formula: C₂₃H₁₇D₄F₇N₄O₄
• Color and Shape: Neat
• Molecular weight: 554.45

3-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-oxidomorpholin-4-ium-4-yl]methyl]-1,4-dihydro-1,2 ,4-triazol-5-one

CAS: 172673-23-3

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• Formula: C₂₃H₂₁F₇N₄O₄
• Purity: Min. 95%
• Molecular weight: 550.4 g/mol