3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide

C19H21FN6O5 — CID 53063451

About 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide

3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide (PubChem CID 53063451) has the molecular formula C19H21FN6O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide
• PubChem CID: 53063451
• Molecular Formula: C19H21FN6O5
• Molecular Weight: 432.41 g/mol
• Exact Mass: 432.16
• IUPAC Name: 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide
• SMILES: COCCCNC(=O)CCc1nc(-c2nn(-c3ccc(F)cc3)c(=O)n(C)c2=O)no1
• InChI: InChI=1S/C19H21FN6O5/c1-25-18(28)16(23-26(19(25)29)13-6-4-12(20)5-7-13)17-22-15(31-24-17)9-8-14(27)21-10-3-11-30-2/h4-7H,3,8-11H2,1-2H3,(H,21,27)
• InChIKey: PYAOQGJAEKWRGE-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 134.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.41
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide?

The IUPAC name of 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide (CID 53063451) is 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide.

What is the SMILES notation for 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide?

The canonical SMILES for 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CCc1nc(-c2nn(-c3ccc(F)cc3)c(=O)n(C)c2=O)no1.

What is the InChIKey of 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide?

The InChIKey is PYAOQGJAEKWRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O5/c1-25-18(28)16(23-26(19(25)29)13-6-4-12(20)5-7-13)17-22-15(31-24-17)9-8-14(27)21-10-3-11-30-2/h4-7H,3,8-11H2,1-2H3,(H,21,27).

What are the key properties of 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide?

3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide has a molecular weight of 432.41 g/mol, XLogP of 0.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 53063451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).