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

C24H23ClN6O4 — CID 53063567

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

3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 53063567) has the molecular formula C24H23ClN6O4 and a molecular weight of 494.94 g/mol. Its IUPAC name is 3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
• PubChem CID: 53063567
• Molecular Formula: C24H23ClN6O4
• Molecular Weight: 494.94 g/mol
• Exact Mass: 494.15
• IUPAC Name: 3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
• SMILES: Cn1c(=O)c(-c2noc(CCC(=O)NCCCc3ccccc3)n2)nn(-c2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C24H23ClN6O4/c1-30-23(33)21(28-31(24(30)34)18-11-9-17(25)10-12-18)22-27-20(35-29-22)14-13-19(32)26-15-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,26,32)
• InChIKey: XIUQUBGVKCRXOP-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 124.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.94
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide?

The IUPAC name of 3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide (CID 53063567) is 3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide.

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

The canonical SMILES for 3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide is Cn1c(=O)c(-c2noc(CCC(=O)NCCCc3ccccc3)n2)nn(-c2ccc(Cl)cc2)c1=O.

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

The InChIKey is XIUQUBGVKCRXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O4/c1-30-23(33)21(28-31(24(30)34)18-11-9-17(25)10-12-18)22-27-20(35-29-22)14-13-19(32)26-15-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,26,32).

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

3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 494.94 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 53063567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).