3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide

C23H22FN5O2 — CID 46341246

About 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide

3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 46341246) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide
• PubChem CID: 46341246
• Molecular Formula: C23H22FN5O2
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.18
• IUPAC Name: 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide
• SMILES: O=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCCCc1ccccc1
• InChI: InChI=1S/C23H22FN5O2/c24-18-9-4-10-19(16-18)28-14-15-29-20(26-27-22(29)23(28)31)11-12-21(30)25-13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,14-16H,5,8,11-13H2,(H,25,30)
• InChIKey: MKVYNVWNNOBHOF-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide?

The IUPAC name of 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide (CID 46341246) is 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide.

What is the SMILES notation for 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide?

The canonical SMILES for 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide is O=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCCCc1ccccc1.

What is the InChIKey of 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide?

The InChIKey is MKVYNVWNNOBHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-18-9-4-10-19(16-18)28-14-15-29-20(26-27-22(29)23(28)31)11-12-21(30)25-13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,14-16H,5,8,11-13H2,(H,25,30).

What are the key properties of 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide?

3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 419.46 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 46341246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).