2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one

C21H25F4N3O4 — CID 166873305

IUPAC2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
SMILESC=Cc1cc(F)c(-n2nc(COC3CCCCO3)n(CC)c2=O)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C21H25F4N3O4/c1-4-14-10-15(22)16(11-17(14)32-13(3)21(23,24)25)28-20(29)27(5-2)18(26-28)12-31-19-8-6-7-9-30-19/h4,10-11,13,19H,1,5-9,12H2,2-3H3/t13-,19?/m0/s1
InChIKeyARWNFVVBQSBVTL-YTJLLHSVSA-N
MW459.44 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one

2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one (PubChem CID 166873305) has the molecular formula C21H25F4N3O4 and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
PubChem CID166873305
Molecular FormulaC21H25F4N3O4
Molecular Weight459.44 g/mol
Exact Mass459.18
IUPAC Name2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
SMILESC=Cc1cc(F)c(-n2nc(COC3CCCCO3)n(CC)c2=O)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C21H25F4N3O4/c1-4-14-10-15(22)16(11-17(14)32-13(3)21(23,24)25)28-20(29)27(5-2)18(26-28)12-31-19-8-6-7-9-30-19/h4,10-11,13,19H,1,5-9,12H2,2-3H3/t13-,19?/m0/s1
InChIKeyARWNFVVBQSBVTL-YTJLLHSVSA-N
XLogP4.21
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one (CID 166873305) is 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one is C=Cc1cc(F)c(-n2nc(COC3CCCCO3)n(CC)c2=O)cc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The InChIKey is ARWNFVVBQSBVTL-YTJLLHSVSA-N. The full InChI is InChI=1S/C21H25F4N3O4/c1-4-14-10-15(22)16(11-17(14)32-13(3)21(23,24)25)28-20(29)27(5-2)18(26-28)12-31-19-8-6-7-9-30-19/h4,10-11,13,19H,1,5-9,12H2,2-3H3/t13-,19?/m0/s1.
What are the key properties of 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one has a molecular weight of 459.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethenyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166873305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).