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

C18H18BF4N3O — CID 146014833

IUPAC(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride
SMILESFB(F)F.[F-].c1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C18H18N3O.BF3.FH/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;2-1(3)4;/h1-10,14,17H,11-13H2;;1H/q+1;;/p-1/t17-;;/m0../s1
InChIKeyFGPCZOZPSRFEGN-RMRYJAPISA-M
MW379.17 g/mol
LogP0.36
Rot. Bonds3

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

(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride (PubChem CID 146014833) has the molecular formula C18H18BF4N3O and a molecular weight of 379.17 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;trifluoroborane;fluoride.

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;trifluoroborane;fluoride
PubChem CID146014833
Molecular FormulaC18H18BF4N3O
Molecular Weight379.17 g/mol
Exact Mass379.15
IUPAC Name(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride
SMILESFB(F)F.[F-].c1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C18H18N3O.BF3.FH/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;2-1(3)4;/h1-10,14,17H,11-13H2;;1H/q+1;;/p-1/t17-;;/m0../s1
InChIKeyFGPCZOZPSRFEGN-RMRYJAPISA-M
XLogP0.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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;trifluoroborane;fluoride?
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;trifluoroborane;fluoride (CID 146014833) is (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride.
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;trifluoroborane;fluoride?
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;trifluoroborane;fluoride is FB(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;trifluoroborane;fluoride?
The InChIKey is FGPCZOZPSRFEGN-RMRYJAPISA-M. The full InChI is InChI=1S/C18H18N3O.BF3.FH/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;2-1(3)4;/h1-10,14,17H,11-13H2;;1H/q+1;;/p-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;trifluoroborane;fluoride?
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride has a molecular weight of 379.17 g/mol, XLogP of 0.36, 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;trifluoroborane;fluoride is sourced from PubChem (CID 146014833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).