2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C32H40F2N6O2 — CID 123551257

About 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 123551257) has the molecular formula C32H40F2N6O2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 123551257
• Molecular Formula: C32H40F2N6O2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.32
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: CCCCCCCCCCC=Cc1ccc(OCc2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1
• InChI: InChI=1S/C32H40F2N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-16-29(17-14-26)42-21-28-20-39(38-37-28)22-32(41,23-40-25-35-24-36-40)30-18-15-27(33)19-31(30)34/h11-20,24-25,41H,2-10,21-23H2,1H3
• InChIKey: DESNHHDVWDRPQI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 123551257) is 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]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-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is CCCCCCCCCCC=Cc1ccc(OCc2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is DESNHHDVWDRPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-16-29(17-14-26)42-21-28-20-39(38-37-28)22-32(41,23-40-25-35-24-36-40)30-18-15-27(33)19-31(30)34/h11-20,24-25,41H,2-10,21-23H2,1H3.

What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 578.71 g/mol, XLogP of 6.86, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[4-[(4-dodec-1-enylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 123551257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).