4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole

C25H18F3N5O3 — CID 11179409

About 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole

4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole (PubChem CID 11179409) has the molecular formula C25H18F3N5O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
• PubChem CID: 11179409
• Molecular Formula: C25H18F3N5O3
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.14
• IUPAC Name: 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
• SMILES: FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(-c4nc(Cn5ccnn5)co4)cc3)co2)cc1
• InChI: InChI=1S/C25H18F3N5O3/c26-25(27,28)19-6-1-17(2-7-19)3-10-23-30-21(16-35-23)15-34-22-8-4-18(5-9-22)24-31-20(14-36-24)13-33-12-11-29-32-33/h1-12,14,16H,13,15H2/b10-3+
• InChIKey: KOZCGJXJGNNBQR-XCVCLJGOSA-N
• XLogP: 5.74
• TPSA: 92.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole?

The IUPAC name of 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole (CID 11179409) is 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole.

What is the SMILES notation for 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole?

The canonical SMILES for 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(-c4nc(Cn5ccnn5)co4)cc3)co2)cc1.

What is the InChIKey of 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole?

The InChIKey is KOZCGJXJGNNBQR-XCVCLJGOSA-N. The full InChI is InChI=1S/C25H18F3N5O3/c26-25(27,28)19-6-1-17(2-7-19)3-10-23-30-21(16-35-23)15-34-22-8-4-18(5-9-22)24-31-20(14-36-24)13-33-12-11-29-32-33/h1-12,14,16H,13,15H2/b10-3+.

What are the key properties of 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole?

4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole has a molecular weight of 493.45 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole is sourced from PubChem (CID 11179409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).