(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C24H24F2N4O5S — CID 54397378

About (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 54397378) has the molecular formula C24H24F2N4O5S and a molecular weight of 518.54 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 54397378
• Molecular Formula: C24H24F2N4O5S
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.14
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@@H](SC1COC(C=Cc2ccc([N+](=O)[O-])cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C24H24F2N4O5S/c1-16(24(31,13-29-15-27-14-28-29)21-8-5-18(25)10-22(21)26)36-20-11-34-23(35-12-20)9-4-17-2-6-19(7-3-17)30(32)33/h2-10,14-16,20,23,31H,11-13H2,1H3/t16-,20?,23?,24-/m1/s1
• InChIKey: VKYMWJMSZAACCY-FXIICPIPSA-N
• XLogP: 3.93
• TPSA: 112.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 54397378) is (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](SC1COC(C=Cc2ccc([N+](=O)[O-])cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is VKYMWJMSZAACCY-FXIICPIPSA-N. The full InChI is InChI=1S/C24H24F2N4O5S/c1-16(24(31,13-29-15-27-14-28-29)21-8-5-18(25)10-22(21)26)36-20-11-34-23(35-12-20)9-4-17-2-6-19(7-3-17)30(32)33/h2-10,14-16,20,23,31H,11-13H2,1H3/t16-,20?,23?,24-/m1/s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 518.54 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 54397378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).