(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate

C18H18F6N3OP — CID 139076581

IUPAC(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C18H18N3O.F6P/c1-3-7-15(8-4-1)11-17-12-22-13-18-19-21(14-20(17)18)16-9-5-2-6-10-16;1-7(2,3,4,5)6/h1-10,14,17H,11-13H2;/q+1;-1/t17-;/m0./s1
InChIKeyDZEKLXGXLTWRHN-LMOVPXPDSA-N
MW437.32 g/mol
LogP5.86
Rot. Bonds3

About (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate

(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate (PubChem CID 139076581) has the molecular formula C18H18F6N3OP and a molecular weight of 437.32 g/mol. Its IUPAC name is (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate.

Molecular Properties

Compound Name(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate
PubChem CID139076581
Molecular FormulaC18H18F6N3OP
Molecular Weight437.32 g/mol
Exact Mass437.11
IUPAC Name(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C18H18N3O.F6P/c1-3-7-15(8-4-1)11-17-12-22-13-18-19-21(14-20(17)18)16-9-5-2-6-10-16;1-7(2,3,4,5)6/h1-10,14,17H,11-13H2;/q+1;-1/t17-;/m0./s1
InChIKeyDZEKLXGXLTWRHN-LMOVPXPDSA-N
XLogP5.86
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.32
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate?
The IUPAC name of (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate (CID 139076581) is (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate.
What is the SMILES notation for (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate?
The canonical SMILES for (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1.
What is the InChIKey of (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate?
The InChIKey is DZEKLXGXLTWRHN-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H18N3O.F6P/c1-3-7-15(8-4-1)11-17-12-22-13-18-19-21(14-20(17)18)16-9-5-2-6-10-16;1-7(2,3,4,5)6/h1-10,14,17H,11-13H2;/q+1;-1/t17-;/m0./s1.
What are the key properties of (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate?
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate has a molecular weight of 437.32 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate is sourced from PubChem (CID 139076581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).