[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate

C26H25F6N6O5+ — CID 22081044

About [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate

[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate (PubChem CID 22081044) has the molecular formula C26H25F6N6O5+ and a molecular weight of 615.51 g/mol. Its IUPAC name is [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate
• PubChem CID: 22081044
• Molecular Formula: C26H25F6N6O5+
• Molecular Weight: 615.51 g/mol
• Exact Mass: 615.18
• IUPAC Name: [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate
• SMILES: CC(=O)OC[n+]1cnn(CC(O)(c2ccc(F)cc2F)C(C)n2ncn(-c3ccc(OCC(F)(F)C(F)F)cc3)c2=O)c1
• InChI: InChI=1S/C26H25F6N6O5/c1-16(38-24(40)37(13-34-38)19-4-6-20(7-5-19)42-11-26(31,32)23(29)30)25(41,21-8-3-18(27)9-22(21)28)10-36-14-35(12-33-36)15-43-17(2)39/h3-9,12-14,16,23,41H,10-11,15H2,1-2H3/q+1
• InChIKey: XYBZVJWUHLUBRF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 117.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate?

The IUPAC name of [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate (CID 22081044) is [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate.

What is the SMILES notation for [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate?

The canonical SMILES for [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate is CC(=O)OC[n+]1cnn(CC(O)(c2ccc(F)cc2F)C(C)n2ncn(-c3ccc(OCC(F)(F)C(F)F)cc3)c2=O)c1.

What is the InChIKey of [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate?

The InChIKey is XYBZVJWUHLUBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N6O5/c1-16(38-24(40)37(13-34-38)19-4-6-20(7-5-19)42-11-26(31,32)23(29)30)25(41,21-8-3-18(27)9-22(21)28)10-36-14-35(12-33-36)15-43-17(2)39/h3-9,12-14,16,23,41H,10-11,15H2,1-2H3/q+1.

What are the key properties of [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate?

[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate has a molecular weight of 615.51 g/mol, XLogP of 2.74, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate is sourced from PubChem (CID 22081044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).