N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide

C20H19ClFIN4O2 — CID 136612506

About N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 136612506) has the molecular formula C20H19ClFIN4O2 and a molecular weight of 528.75 g/mol. Its IUPAC name is N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide
• PubChem CID: 136612506
• Molecular Formula: C20H19ClFIN4O2
• Molecular Weight: 528.75 g/mol
• Exact Mass: 528.02
• IUPAC Name: N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NCc1ccc(Cl)c(-n2nc(-c3ccc(I)cc3F)[nH]c2=O)c1
• InChI: InChI=1S/C20H19ClFIN4O2/c1-20(2,3)18(28)24-10-11-4-7-14(21)16(8-11)27-19(29)25-17(26-27)13-6-5-12(23)9-15(13)22/h4-9H,10H2,1-3H3,(H,24,28)(H,25,26,29)
• InChIKey: ANPIJCPRGPZZER-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide (CID 136612506) is N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(-n2nc(-c3ccc(I)cc3F)[nH]c2=O)c1.

What is the InChIKey of N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide?

The InChIKey is ANPIJCPRGPZZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFIN4O2/c1-20(2,3)18(28)24-10-11-4-7-14(21)16(8-11)27-19(29)25-17(26-27)13-6-5-12(23)9-15(13)22/h4-9H,10H2,1-3H3,(H,24,28)(H,25,26,29).

What are the key properties of N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide?

N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 528.75 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 136612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).