[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate

C24H35F2N6O4P — CID 11156957

About [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate (PubChem CID 11156957) has the molecular formula C24H35F2N6O4P and a molecular weight of 540.55 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate
• PubChem CID: 11156957
• Molecular Formula: C24H35F2N6O4P
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.24
• IUPAC Name: [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate
• SMILES: CCCCCCCCCCCOP(=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C24H35F2N6O4P/c1-2-3-4-5-6-7-8-9-10-13-35-37(33,34)36-24(15-31-19-27-17-29-31,16-32-20-28-18-30-32)22-12-11-21(25)14-23(22)26/h11-12,14,17-20H,2-10,13,15-16H2,1H3,(H,33,34)
• InChIKey: ZFSLQGQMLSYRKV-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate?

The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate (CID 11156957) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate.

What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate?

The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate is CCCCCCCCCCCOP(=O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate?

The InChIKey is ZFSLQGQMLSYRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N6O4P/c1-2-3-4-5-6-7-8-9-10-13-35-37(33,34)36-24(15-31-19-27-17-29-31,16-32-20-28-18-30-32)22-12-11-21(25)14-23(22)26/h11-12,14,17-20H,2-10,13,15-16H2,1H3,(H,33,34).

What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate?

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate has a molecular weight of 540.55 g/mol, XLogP of 5.41, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate is sourced from PubChem (CID 11156957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).