8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C25H24BrN5O — CID 66839235

About 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 66839235) has the molecular formula C25H24BrN5O and a molecular weight of 490.41 g/mol. Its IUPAC name is 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 66839235
• Molecular Formula: C25H24BrN5O
• Molecular Weight: 490.41 g/mol
• Exact Mass: 489.12
• IUPAC Name: 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: COc1cc(/C=C/c2nc3n(n2)CCCC3c2ccc(Br)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H24BrN5O/c1-17-15-30(16-27-17)22-11-5-18(14-23(22)32-2)6-12-24-28-25-21(4-3-13-31(25)29-24)19-7-9-20(26)10-8-19/h5-12,14-16,21H,3-4,13H2,1-2H3/b12-6+
• InChIKey: PEMOMCFSOUKNCW-WUXMJOGZSA-N
• XLogP: 5.64
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 66839235) is 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(/C=C/c2nc3n(n2)CCCC3c2ccc(Br)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is PEMOMCFSOUKNCW-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H24BrN5O/c1-17-15-30(16-27-17)22-11-5-18(14-23(22)32-2)6-12-24-28-25-21(4-3-13-31(25)29-24)19-7-9-20(26)10-8-19/h5-12,14-16,21H,3-4,13H2,1-2H3/b12-6+.

What are the key properties of 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 490.41 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 66839235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).