2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate

C22H28N6O7S — CID 167430569

About 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate

2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate (PubChem CID 167430569) has the molecular formula C22H28N6O7S and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate
• PubChem CID: 167430569
• Molecular Formula: C22H28N6O7S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C4CN(CCO[N+](=O)[O-])C4)ccc3OCC)nn12
• InChI: InChI=1S/C22H28N6O7S/c1-4-6-19-23-14(3)20-22(29)24-21(25-27(19)20)17-11-15(7-8-18(17)34-5-2)36(32,33)16-12-26(13-16)9-10-35-28(30)31/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3,(H,24,25,29)
• InChIKey: HZLJBUYFDQGOAH-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 162.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate?

The IUPAC name of 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate (CID 167430569) is 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate.

What is the SMILES notation for 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate?

The canonical SMILES for 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C4CN(CCO[N+](=O)[O-])C4)ccc3OCC)nn12.

What is the InChIKey of 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate?

The InChIKey is HZLJBUYFDQGOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O7S/c1-4-6-19-23-14(3)20-22(29)24-21(25-27(19)20)17-11-15(7-8-18(17)34-5-2)36(32,33)16-12-26(13-16)9-10-35-28(30)31/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3,(H,24,25,29).

What are the key properties of 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate?

2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate has a molecular weight of 520.57 g/mol, XLogP of 1.41, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate is sourced from PubChem (CID 167430569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).