2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C25H22F3N5O3 — CID 67067307

About 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (PubChem CID 67067307) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

Molecular Properties

• Compound Name: 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
• PubChem CID: 67067307
• Molecular Formula: C25H22F3N5O3
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.17
• IUPAC Name: 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
• SMILES: COc1cc(C=Cc2nc3n(n2)CCOC3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H22F3N5O3/c1-16-14-32(15-29-16)20-9-3-17(13-21(20)34-2)4-10-22-30-24-23(35-12-11-33(24)31-22)18-5-7-19(8-6-18)36-25(26,27)28/h3-10,13-15,23H,11-12H2,1-2H3
• InChIKey: JNATWVFWZQZUQW-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 76.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The IUPAC name of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (CID 67067307) is 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

What is the SMILES notation for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The canonical SMILES for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is COc1cc(C=Cc2nc3n(n2)CCOC3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The InChIKey is JNATWVFWZQZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-16-14-32(15-29-16)20-9-3-17(13-21(20)34-2)4-10-22-30-24-23(35-12-11-33(24)31-22)18-5-7-19(8-6-18)36-25(26,27)28/h3-10,13-15,23H,11-12H2,1-2H3.

What are the key properties of 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine has a molecular weight of 497.48 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 67067307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).