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

C17H16F6N3OP — CID 139075097

IUPAC(5R)-2,5-diphenyl-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@@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C17H16N3O.F6P/c1-3-7-14(8-4-1)16-11-21-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15;1-7(2,3,4,5)6/h1-10,13,16H,11-12H2;/q+1;-1/t16-;/m0./s1
InChIKeyPFSYGYGQXRHZDM-NTISSMGPSA-N
MW423.30 g/mol
LogP5.66
Rot. Bonds2

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

(5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate (PubChem CID 139075097) has the molecular formula C17H16F6N3OP and a molecular weight of 423.30 g/mol. Its IUPAC name is (5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate.

Molecular Properties

Compound Name(5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate
PubChem CID139075097
Molecular FormulaC17H16F6N3OP
Molecular Weight423.30 g/mol
Exact Mass423.09
IUPAC Name(5R)-2,5-diphenyl-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@@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C17H16N3O.F6P/c1-3-7-14(8-4-1)16-11-21-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15;1-7(2,3,4,5)6/h1-10,13,16H,11-12H2;/q+1;-1/t16-;/m0./s1
InChIKeyPFSYGYGQXRHZDM-NTISSMGPSA-N
XLogP5.66
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 55.66
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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Related Compounds

(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
(5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 166595054
(5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 166595055
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 10711329
(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
2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 102591883
(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 11153108
(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
(1R,9R)-4,14-diphenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene tetrafluoroborate
CID 170946666
(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
(1S,2S,10R,11R)-11,14,14-trimethyl-5-phenyl-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene
CID 139094390

Frequently Asked Questions

What is the IUPAC name of (5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate?
The IUPAC name of (5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate (CID 139075097) is (5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate.
What is the SMILES notation for (5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate?
The canonical SMILES for (5R)-2,5-diphenyl-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@@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1.
What is the InChIKey of (5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate?
The InChIKey is PFSYGYGQXRHZDM-NTISSMGPSA-N. The full InChI is InChI=1S/C17H16N3O.F6P/c1-3-7-14(8-4-1)16-11-21-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15;1-7(2,3,4,5)6/h1-10,13,16H,11-12H2;/q+1;-1/t16-;/m0./s1.
What are the key properties of (5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate?
(5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate has a molecular weight of 423.30 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate is sourced from PubChem (CID 139075097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).