sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate

C27H25F3N4NaO6PS — CID 21336687

About sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate

sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate (PubChem CID 21336687) has the molecular formula C27H25F3N4NaO6PS and a molecular weight of 644.54 g/mol. Its IUPAC name is sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate
• PubChem CID: 21336687
• Molecular Formula: C27H25F3N4NaO6PS
• Molecular Weight: 644.54 g/mol
• Exact Mass: 644.11
• IUPAC Name: sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate
• SMILES: CC(SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OP(=O)([O-])O)c1ccc(F)cc1F.[Na+]
• InChI: InChI=1S/C27H26F3N4O6PS.Na/c1-18(27(40-41(35,36)37,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)42-22-13-38-26(39-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29;/h2-11,16-18,22,26H,13-15H2,1H3,(H2,35,36,37);/q;+1/p-1/b4-2+,5-3+
• InChIKey: ZFDHNWHJHGTJNR-BJMABRHOSA-M
• XLogP: 1.08
• TPSA: 142.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.54
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate?

The IUPAC name of sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate (CID 21336687) is sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate.

What is the SMILES notation for sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate?

The canonical SMILES for sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate is CC(SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OP(=O)([O-])O)c1ccc(F)cc1F.[Na+].

What is the InChIKey of sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate?

The InChIKey is ZFDHNWHJHGTJNR-BJMABRHOSA-M. The full InChI is InChI=1S/C27H26F3N4O6PS.Na/c1-18(27(40-41(35,36)37,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)42-22-13-38-26(39-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29;/h2-11,16-18,22,26H,13-15H2,1H3,(H2,35,36,37);/q;+1/p-1/b4-2+,5-3+;.

What are the key properties of sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate?

sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate has a molecular weight of 644.54 g/mol, XLogP of 1.08, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate is sourced from PubChem (CID 21336687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).