[2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate

C24H21F6N6O5P — CID 22266797

IUPAC[2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F
InChIInChI=1S/C24H21F6N6O5P/c25-17-4-7-19(20(26)9-17)23(41-42(37,38)39,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)40-12-24(29,30)22(27)28/h1-9,13-15,22H,10-12H2,(H2,37,38,39)/b8-3+
InChIKeyZVSDDJULTOGFOX-FPYGCLRLSA-N
MW618.43 g/mol
LogP4.30
Rot. Bonds13

About [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate

[2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate (PubChem CID 22266797) has the molecular formula C24H21F6N6O5P and a molecular weight of 618.43 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
PubChem CID22266797
Molecular FormulaC24H21F6N6O5P
Molecular Weight618.43 g/mol
Exact Mass618.12
IUPAC Name[2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F
InChIInChI=1S/C24H21F6N6O5P/c25-17-4-7-19(20(26)9-17)23(41-42(37,38)39,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)40-12-24(29,30)22(27)28/h1-9,13-15,22H,10-12H2,(H2,37,38,39)/b8-3+
InChIKeyZVSDDJULTOGFOX-FPYGCLRLSA-N
XLogP4.30
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?
The IUPAC name of [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate (CID 22266797) is [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate is O=P(O)(O)OC(Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?
The InChIKey is ZVSDDJULTOGFOX-FPYGCLRLSA-N. The full InChI is InChI=1S/C24H21F6N6O5P/c25-17-4-7-19(20(26)9-17)23(41-42(37,38)39,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)40-12-24(29,30)22(27)28/h1-9,13-15,22H,10-12H2,(H2,37,38,39)/b8-3+.
What are the key properties of [2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate?
[2-(2,4-difluorophenyl)-1-[3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate has a molecular weight of 618.43 g/mol, XLogP of 4.30, 13 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-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 22266797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).