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

C18H13BF9N3O — CID 146026320

IUPAC(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride
SMILESFB(F)F.Fc1c(F)c(F)c(-n2c[n+]3c(n2)COC[C@H]3Cc2ccccc2)c(F)c1F.[F-]
InChIInChI=1S/C18H13F5N3O.BF3.FH/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10;2-1(3)4;/h1-5,9,11H,6-8H2;;1H/q+1;;/p-1/t11-;;/m1../s1
InChIKeyPLGPOSUDKWBVKZ-NVJADKKVSA-M
MW469.12 g/mol
LogP1.05
Rot. Bonds3

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

(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride (PubChem CID 146026320) has the molecular formula C18H13BF9N3O and a molecular weight of 469.12 g/mol. Its IUPAC name is (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride.

Molecular Properties

Compound Name(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride
PubChem CID146026320
Molecular FormulaC18H13BF9N3O
Molecular Weight469.12 g/mol
Exact Mass469.10
IUPAC Name(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride
SMILESFB(F)F.Fc1c(F)c(F)c(-n2c[n+]3c(n2)COC[C@H]3Cc2ccccc2)c(F)c1F.[F-]
InChIInChI=1S/C18H13F5N3O.BF3.FH/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10;2-1(3)4;/h1-5,9,11H,6-8H2;;1H/q+1;;/p-1/t11-;;/m1../s1
InChIKeyPLGPOSUDKWBVKZ-NVJADKKVSA-M
XLogP1.05
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.12
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride with MolForge

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Related Compounds

(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
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 10711329
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154730291
5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 146157458
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 53235785
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 163201318
(5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 134832602
(5S)-5-benzyl-6,6-dimethyl-2-(2,3,4,5,6-pentafluorophenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 138966035
(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride
CID 164887261
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 135085089
5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 146157270
(5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 71568245

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride?
The IUPAC name of (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride (CID 146026320) is (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride.
What is the SMILES notation for (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride?
The canonical SMILES for (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride is FB(F)F.Fc1c(F)c(F)c(-n2c[n+]3c(n2)COC[C@H]3Cc2ccccc2)c(F)c1F.[F-].
What is the InChIKey of (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride?
The InChIKey is PLGPOSUDKWBVKZ-NVJADKKVSA-M. The full InChI is InChI=1S/C18H13F5N3O.BF3.FH/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10;2-1(3)4;/h1-5,9,11H,6-8H2;;1H/q+1;;/p-1/t11-;;/m1../s1.
What are the key properties of (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride?
(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride has a molecular weight of 469.12 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride is sourced from PubChem (CID 146026320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).