2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C23H22F2N6O3 — CID 23052479

About 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 23052479) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 23052479
• Molecular Formula: C23H22F2N6O3
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.17
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: CC(O)Oc1ccc(/C=C/c2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
• InChI: InChI=1S/C23H22F2N6O3/c1-16(32)34-19-6-2-17(3-7-19)4-9-22-27-15-31(29-22)12-23(33,11-30-14-26-13-28-30)20-8-5-18(24)10-21(20)25/h2-10,13-16,32-33H,11-12H2,1H3/b9-4+
• InChIKey: ZLQBNCAGBONYCW-RUDMXATFSA-N
• XLogP: 2.62
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 23052479) is 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is CC(O)Oc1ccc(/C=C/c2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is ZLQBNCAGBONYCW-RUDMXATFSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-16(32)34-19-6-2-17(3-7-19)4-9-22-27-15-31(29-22)12-23(33,11-30-14-26-13-28-30)20-8-5-18(24)10-21(20)25/h2-10,13-16,32-33H,11-12H2,1H3/b9-4+.

What are the key properties of 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 468.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(1-hydroxyethoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 23052479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).