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

C25H24N6O2 — CID 88945139

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

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 88945139) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 88945139
• Molecular Formula: C25H24N6O2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.20
• IUPAC Name: 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: COc1cc(/C=C/c2nc3n(n2)CCCC3c2ccccc2N=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H24N6O2/c1-17-15-30(16-26-17)22-11-9-18(14-23(22)33-2)10-12-24-27-25-20(7-5-13-31(25)28-24)19-6-3-4-8-21(19)29-32/h3-4,6,8-12,14-16,20H,5,7,13H2,1-2H3/b12-10+
• InChIKey: VYPGVPRXUBIXHF-ZRDIBKRKSA-N
• XLogP: 5.27
• TPSA: 87.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 88945139) is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

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

The canonical SMILES for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(/C=C/c2nc3n(n2)CCCC3c2ccccc2N=O)ccc1-n1cnc(C)c1.

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

The InChIKey is VYPGVPRXUBIXHF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-17-15-30(16-26-17)22-11-9-18(14-23(22)33-2)10-12-24-27-25-20(7-5-13-31(25)28-24)19-6-3-4-8-21(19)29-32/h3-4,6,8-12,14-16,20H,5,7,13H2,1-2H3/b12-10+.

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

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 440.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 88945139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).