2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C26H26F2N8O2S — CID 72710080

About 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 72710080) has the molecular formula C26H26F2N8O2S and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 72710080
• Molecular Formula: C26H26F2N8O2S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: CCCCCc1ccc(-c2nnc(Sc3cn(CC(O)(Cn4cncn4)c4ccc(F)cc4F)nn3)o2)cc1
• InChI: InChI=1S/C26H26F2N8O2S/c1-2-3-4-5-18-6-8-19(9-7-18)24-32-33-25(38-24)39-23-13-35(34-31-23)14-26(37,15-36-17-29-16-30-36)21-11-10-20(27)12-22(21)28/h6-13,16-17,37H,2-5,14-15H2,1H3
• InChIKey: CSADVEDFANLUTK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 120.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 72710080) is 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is CCCCCc1ccc(-c2nnc(Sc3cn(CC(O)(Cn4cncn4)c4ccc(F)cc4F)nn3)o2)cc1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is CSADVEDFANLUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O2S/c1-2-3-4-5-18-6-8-19(9-7-18)24-32-33-25(38-24)39-23-13-35(34-31-23)14-26(37,15-36-17-29-16-30-36)21-11-10-20(27)12-22(21)28/h6-13,16-17,37H,2-5,14-15H2,1H3.

What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 552.61 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[4-[[5-(4-pentylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 72710080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).