4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

C26H23F3N4O3S — CID 10143086

About 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile (PubChem CID 10143086) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile
• PubChem CID: 10143086
• Molecular Formula: C26H23F3N4O3S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.14
• IUPAC Name: 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile
• SMILES: C[C@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@](O)(c1ccc(F)cc1F)n1cncn1
• InChI: InChI=1S/C26H23F3N4O3S/c1-17(26(34,33-16-31-15-32-33)22-9-8-20(27)11-24(22)29)37-21-13-35-25(36-14-21)5-3-2-4-19-7-6-18(12-30)10-23(19)28/h2-11,15-17,21,25,34H,13-14H2,1H3/b4-2+,5-3+/t17-,21?,25?,26-/m0/s1
• InChIKey: IVTKINUICYVPJA-IVDPMOOYSA-N
• XLogP: 4.39
• TPSA: 93.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile (CID 10143086) is 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile is C[C@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@](O)(c1ccc(F)cc1F)n1cncn1.

What is the InChIKey of 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile?

The InChIKey is IVTKINUICYVPJA-IVDPMOOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-17(26(34,33-16-31-15-32-33)22-9-8-20(27)11-24(22)29)37-21-13-35-25(36-14-21)5-3-2-4-19-7-6-18(12-30)10-23(19)28/h2-11,15-17,21,25,34H,13-14H2,1H3/b4-2+,5-3+/t17-,21?,25?,26-/m0/s1.

What are the key properties of 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile?

4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile has a molecular weight of 528.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E)-4-[5-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxy-1-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile is sourced from PubChem (CID 10143086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).