N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid

C54H78BrF3N12O13S2 — CID 165088363

About N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid

N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid (PubChem CID 165088363) has the molecular formula C54H78BrF3N12O13S2 and a molecular weight of 1304.32 g/mol. Its IUPAC name is N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid
• PubChem CID: 165088363
• Molecular Formula: C54H78BrF3N12O13S2
• Molecular Weight: 1304.32 g/mol
• Exact Mass: 1302.44
• IUPAC Name: N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid
• SMILES: C1CCOC1.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(CCCCO)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CNC4)ccc3OCC)nn12.O=C(O)C(F)(F)F.OCCCCBr
• InChI: InChI=1S/C24H34N6O5S.C20H26N6O4S.C4H9BrO.C4H8O.C2HF3O2/c1-4-8-21-25-16(3)22-24(32)26-23(27-30(21)22)19-13-18(9-10-20(19)35-5-2)36(33,34)28-17-14-29(15-17)11-6-7-12-31;1-4-6-17-22-12(3)18-20(27)23-19(24-26(17)18)15-9-14(7-8-16(15)30-5-2)31(28,29)25-13-10-21-11-13;5-3-1-2-4-6;1-2-4-5-3-1;3-2(4,5)1(6)7/h9-10,13,17,28,31H,4-8,11-12,14-15H2,1-3H3,(H,26,27,32);7-9,13,21,25H,4-6,10-11H2,1-3H3,(H,23,24,27);6H,1-4H2;1-4H2;(H,6,7)
• InChIKey: CYQGWXYPZCHWLC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 339.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1304.32
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid (CID 165088363) is N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid is C1CCOC1.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CN(CCCCO)C4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CNC4)ccc3OCC)nn12.O=C(O)C(F)(F)F.OCCCCBr.

What is the InChIKey of N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid?

The InChIKey is CYQGWXYPZCHWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5S.C20H26N6O4S.C4H9BrO.C4H8O.C2HF3O2/c1-4-8-21-25-16(3)22-24(32)26-23(27-30(21)22)19-13-18(9-10-20(19)35-5-2)36(33,34)28-17-14-29(15-17)11-6-7-12-31;1-4-6-17-22-12(3)18-20(27)23-19(24-26(17)18)15-9-14(7-8-16(15)30-5-2)31(28,29)25-13-10-21-11-13;5-3-1-2-4-6;1-2-4-5-3-1;3-2(4,5)1(6)7/h9-10,13,17,28,31H,4-8,11-12,14-15H2,1-3H3,(H,26,27,32);7-9,13,21,25H,4-6,10-11H2,1-3H3,(H,23,24,27);6H,1-4H2;1-4H2;(H,6,7).

What are the key properties of N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid?

N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid has a molecular weight of 1304.32 g/mol, XLogP of 5.06, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-bromobutan-1-ol;4-ethoxy-N-[1-(4-hydroxybutyl)azetidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;oxolane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165088363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).