4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

C24H25F5N3O3P — CID 170088487

About 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 170088487) has the molecular formula C24H25F5N3O3P and a molecular weight of 529.45 g/mol. Its IUPAC name is 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 170088487
• Molecular Formula: C24H25F5N3O3P
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.16
• IUPAC Name: 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCc1cccc(P)c1/C=C(\F)c1cc(F)c(-n2nc(CO)n(CC)c2=O)cc1O[C@@H](C)C(F)(F)F
• InChI: InChI=1S/C24H25F5N3O3P/c1-4-14-7-6-8-21(36)15(14)9-17(25)16-10-18(26)19(11-20(16)35-13(3)24(27,28)29)32-23(34)31(5-2)22(12-33)30-32/h6-11,13,33H,4-5,12,36H2,1-3H3/b17-9-/t13-/m0/s1
• InChIKey: FJBBAWHDLLHFIM-OLWAXZHHSA-N
• XLogP: 4.55
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 170088487) is 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCc1cccc(P)c1/C=C(\F)c1cc(F)c(-n2nc(CO)n(CC)c2=O)cc1O[C@@H](C)C(F)(F)F.

What is the InChIKey of 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is FJBBAWHDLLHFIM-OLWAXZHHSA-N. The full InChI is InChI=1S/C24H25F5N3O3P/c1-4-14-7-6-8-21(36)15(14)9-17(25)16-10-18(26)19(11-20(16)35-13(3)24(27,28)29)32-23(34)31(5-2)22(12-33)30-32/h6-11,13,33H,4-5,12,36H2,1-3H3/b17-9-/t13-/m0/s1.

What are the key properties of 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?

4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 529.45 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 170088487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).