4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

C30H36F3N5O5S — CID 135769663

About 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 135769663) has the molecular formula C30H36F3N5O5S and a molecular weight of 635.71 g/mol. Its IUPAC name is 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
• PubChem CID: 135769663
• Molecular Formula: C30H36F3N5O5S
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.24
• IUPAC Name: 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
• SMILES: CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(OC(F)(F)F)cc4)ccc3OCC)nn12
• InChI: InChI=1S/C30H36F3N5O5S/c1-5-8-9-10-11-20(6-2)28-34-19(4)26-29(39)35-27(36-38(26)28)24-18-23(16-17-25(24)42-7-3)44(40,41)37-21-12-14-22(15-13-21)43-30(31,32)33/h12-18,20,37H,5-11H2,1-4H3,(H,35,36,39)
• InChIKey: DLZHZWVRHKOVQW-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?

The IUPAC name of 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 135769663) is 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.

What is the SMILES notation for 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?

The canonical SMILES for 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(OC(F)(F)F)cc4)ccc3OCC)nn12.

What is the InChIKey of 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?

The InChIKey is DLZHZWVRHKOVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O5S/c1-5-8-9-10-11-20(6-2)28-34-19(4)26-29(39)35-27(36-38(26)28)24-18-23(16-17-25(24)42-7-3)44(40,41)37-21-12-14-22(15-13-21)43-30(31,32)33/h12-18,20,37H,5-11H2,1-4H3,(H,35,36,39).

What are the key properties of 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?

4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 635.71 g/mol, XLogP of 6.96, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 135769663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).