2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol

C27H24F5N3O3S — CID 18363336

About 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol

2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol (PubChem CID 18363336) has the molecular formula C27H24F5N3O3S and a molecular weight of 565.56 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
• PubChem CID: 18363336
• Molecular Formula: C27H24F5N3O3S
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.15
• IUPAC Name: 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
• SMILES: CC(SC1COC(/C=C/C#Cc2ccc(C(F)(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C27H24F5N3O3S/c1-18(26(36,15-35-17-33-16-34-35)23-11-10-21(28)12-24(23)29)39-22-13-37-25(38-14-22)5-3-2-4-19-6-8-20(9-7-19)27(30,31)32/h3,5-12,16-18,22,25,36H,13-15H2,1H3/b5-3+
• InChIKey: OWMONAKXNCGDRA-HWKANZROSA-N
• XLogP: 4.93
• TPSA: 69.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol (CID 18363336) is 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol is CC(SC1COC(/C=C/C#Cc2ccc(C(F)(F)F)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?

The InChIKey is OWMONAKXNCGDRA-HWKANZROSA-N. The full InChI is InChI=1S/C27H24F5N3O3S/c1-18(26(36,15-35-17-33-16-34-35)23-11-10-21(28)12-24(23)29)39-22-13-37-25(38-14-22)5-3-2-4-19-6-8-20(9-7-19)27(30,31)32/h3,5-12,16-18,22,25,36H,13-15H2,1H3/b5-3+.

What are the key properties of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol?

2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol has a molecular weight of 565.56 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 18363336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).