N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide

C24H24FN5O4 — CID 20960987

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

N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide (PubChem CID 20960987) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
• PubChem CID: 20960987
• Molecular Formula: C24H24FN5O4
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
• SMILES: COc1ccc(CNC(=O)CCCc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1OC
• InChI: InChI=1S/C24H24FN5O4/c1-33-19-10-9-16(13-20(19)34-2)15-26-22(31)8-4-7-21-27-28-23-24(32)29(11-12-30(21)23)18-6-3-5-17(25)14-18/h3,5-6,9-14H,4,7-8,15H2,1-2H3,(H,26,31)
• InChIKey: UVBDKGKAIOLPRE-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide (CID 20960987) is N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide is COc1ccc(CNC(=O)CCCc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1OC.

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

The InChIKey is UVBDKGKAIOLPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-33-19-10-9-16(13-20(19)34-2)15-26-22(31)8-4-7-21-27-28-23-24(32)29(11-12-30(21)23)18-6-3-5-17(25)14-18/h3,5-6,9-14H,4,7-8,15H2,1-2H3,(H,26,31).

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

N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide has a molecular weight of 465.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide is sourced from PubChem (CID 20960987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).