(5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate

C18H26BF4N3O — CID 154728841

IUPAC(5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC[C@@H]3C(C)(C)C)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C18H26N3O.BF4/c1-12-7-13(2)17(14(3)8-12)21-11-20-15(18(4,5)6)9-22-10-16(20)19-21;2-1(3,4)5/h7-8,11,15H,9-10H2,1-6H3;/q+1;-1/t15-;/m1./s1
InChIKeyFVELYMSQLHDRKS-XFULWGLBSA-N
MW387.23 g/mol
LogP4.50
Rot. Bonds1

About (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate

(5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate (PubChem CID 154728841) has the molecular formula C18H26BF4N3O and a molecular weight of 387.23 g/mol. Its IUPAC name is (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate.

Molecular Properties

Compound Name(5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
PubChem CID154728841
Molecular FormulaC18H26BF4N3O
Molecular Weight387.23 g/mol
Exact Mass387.21
IUPAC Name(5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC[C@@H]3C(C)(C)C)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C18H26N3O.BF4/c1-12-7-13(2)17(14(3)8-12)21-11-20-15(18(4,5)6)9-22-10-16(20)19-21;2-1(3,4)5/h7-8,11,15H,9-10H2,1-6H3;/q+1;-1/t15-;/m1./s1
InChIKeyFVELYMSQLHDRKS-XFULWGLBSA-N
XLogP4.50
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.50
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'}

Analyze (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate with MolForge

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Related Compounds

(S)-5-Benzyl-2-meSityl-6,6-dimethyl-6,8-dihydro-5H-(1,2,4)triazolo(3,4-c)(1,4)oxazin-2-ium tetrafluoroborate
CID 71310800
(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 71310801
(5S)-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
CID 127256026
(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)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 164665499
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 166440768
(5aR,10bS)-2-Mesityl-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate
CID 16655116
(5aS,10bR)-2-Mesityl-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate
CID 54589441
5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexafluoridophosphate
CID 139076581
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 10711330
(5S,6R)-2-Mesityl-5,6-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium tetrafluoroborate
CID 46174219
(S)-5-Benzyl-2-mesityl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium chloride
CID 53235785

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?
The IUPAC name of (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate (CID 154728841) is (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate.
What is the SMILES notation for (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?
The canonical SMILES for (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate is Cc1cc(C)c(-n2c[n+]3c(n2)COC[C@@H]3C(C)(C)C)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?
The InChIKey is FVELYMSQLHDRKS-XFULWGLBSA-N. The full InChI is InChI=1S/C18H26N3O.BF4/c1-12-7-13(2)17(14(3)8-12)21-11-20-15(18(4,5)6)9-22-10-16(20)19-21;2-1(3,4)5/h7-8,11,15H,9-10H2,1-6H3;/q+1;-1/t15-;/m1./s1.
What are the key properties of (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?
(5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate has a molecular weight of 387.23 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate is sourced from PubChem (CID 154728841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).