1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone

C16H16FN4O2P — CID 167231075

About 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone

1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone (PubChem CID 167231075) has the molecular formula C16H16FN4O2P and a molecular weight of 346.30 g/mol. Its IUPAC name is 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone
• PubChem CID: 167231075
• Molecular Formula: C16H16FN4O2P
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.10
• IUPAC Name: 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(C(=O)c2nc3n(n2)C(c2ccccc2)CP3F)C1
• InChI: InChI=1S/C16H16FN4O2P/c1-10(22)20-7-12(8-20)14(23)15-18-16-21(19-15)13(9-24(16)17)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3
• InChIKey: YCGCKOZSTXDCAA-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.30
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone (CID 167231075) is 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone is CC(=O)N1CC(C(=O)c2nc3n(n2)C(c2ccccc2)CP3F)C1.

What is the InChIKey of 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone?

The InChIKey is YCGCKOZSTXDCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN4O2P/c1-10(22)20-7-12(8-20)14(23)15-18-16-21(19-15)13(9-24(16)17)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3.

What are the key properties of 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone?

1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone has a molecular weight of 346.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(7-fluoro-5-phenyl-5,6-dihydro-[1,3]azaphospholo[1,2-b][1,2,4]triazole-2-carbonyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 167231075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).