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

C25H22N6O2 — CID 67067100

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

4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-8-yl]benzonitrile (PubChem CID 67067100) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-8-yl]benzonitrile
• PubChem CID: 67067100
• Molecular Formula: C25H22N6O2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.18
• IUPAC Name: 4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-8-yl]benzonitrile
• SMILES: COc1cc(C=Cc2nc3n(n2)CCOC3c2ccc(C#N)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H22N6O2/c1-17-15-30(16-27-17)21-9-5-18(13-22(21)32-2)6-10-23-28-25-24(33-12-11-31(25)29-23)20-7-3-19(14-26)4-8-20/h3-10,13,15-16,24H,11-12H2,1-2H3
• InChIKey: DYFPUKWFZBWNMO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 90.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-8-yl]benzonitrile (CID 67067100) is 4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-8-yl]benzonitrile.

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

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

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

The InChIKey is DYFPUKWFZBWNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-17-15-30(16-27-17)21-9-5-18(13-22(21)32-2)6-10-23-28-25-24(33-12-11-31(25)29-23)20-7-3-19(14-26)4-8-20/h3-10,13,15-16,24H,11-12H2,1-2H3.

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

4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-8-yl]benzonitrile has a molecular weight of 438.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-8-yl]benzonitrile is sourced from PubChem (CID 67067100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).