4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide

C21H21FN4O4 — CID 46004315

About 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide

4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 46004315) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
• PubChem CID: 46004315
• Molecular Formula: C21H21FN4O4
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.15
• IUPAC Name: 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
• SMILES: COCCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O
• InChI: InChI=1S/C21H21FN4O4/c1-30-13-5-12-23-19(27)18-20(28)25(14-15-8-10-16(22)11-9-15)21(29)26(24-18)17-6-3-2-4-7-17/h2-4,6-11H,5,12-14H2,1H3,(H,23,27)
• InChIKey: PWTCRDXSNRPWBQ-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (CID 46004315) is 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is COCCCNC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O.

What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?

The InChIKey is PWTCRDXSNRPWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-30-13-5-12-23-19(27)18-20(28)25(14-15-8-10-16(22)11-9-15)21(29)26(24-18)17-6-3-2-4-7-17/h2-4,6-11H,5,12-14H2,1H3,(H,23,27).

What are the key properties of 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?

4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).