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

C24H18ClFN4O3 — CID 46004408

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

4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 46004408) has the molecular formula C24H18ClFN4O3 and a molecular weight of 464.88 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
• PubChem CID: 46004408
• Molecular Formula: C24H18ClFN4O3
• Molecular Weight: 464.88 g/mol
• Exact Mass: 464.11
• IUPAC Name: 4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
• SMILES: O=C(NCc1cccc(F)c1)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O
• InChI: InChI=1S/C24H18ClFN4O3/c25-18-8-4-7-17(12-18)15-29-23(32)21(22(31)27-14-16-6-5-9-19(26)13-16)28-30(24(29)33)20-10-2-1-3-11-20/h1-13H,14-15H2,(H,27,31)
• InChIKey: MKVSVHXGJCHZCP-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.88
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (CID 46004408) is 4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is O=C(NCc1cccc(F)c1)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O.

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

The InChIKey is MKVSVHXGJCHZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3/c25-18-8-4-7-17(12-18)15-29-23(32)21(22(31)27-14-16-6-5-9-19(26)13-16)28-30(24(29)33)20-10-2-1-3-11-20/h1-13H,14-15H2,(H,27,31).

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

4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).