(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 tetrafluoroborate

C23H28BF4N3O — CID 71310800

IUPAC(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 tetrafluoroborate
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC(C)(C)[C@@H]3Cc2ccccc2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C23H28N3O.BF4/c1-16-11-17(2)22(18(3)12-16)26-15-25-20(13-19-9-7-6-8-10-19)23(4,5)27-14-21(25)24-26;2-1(3,4)5/h6-12,15,20H,13-14H2,1-5H3;/q+1;-1/t20-;/m0./s1
InChIKeyPVYSZYZMWZCJCT-BDQAORGHSA-N
MW449.30 g/mol
LogP5.48
Rot. Bonds3

About (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 tetrafluoroborate

(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 tetrafluoroborate (PubChem CID 71310800) has the molecular formula C23H28BF4N3O and a molecular weight of 449.30 g/mol. Its IUPAC name is (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 tetrafluoroborate.

Molecular Properties

Compound Name(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 tetrafluoroborate
PubChem CID71310800
Molecular FormulaC23H28BF4N3O
Molecular Weight449.30 g/mol
Exact Mass449.23
IUPAC Name(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 tetrafluoroborate
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC(C)(C)[C@@H]3Cc2ccccc2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C23H28N3O.BF4/c1-16-11-17(2)22(18(3)12-16)26-15-25-20(13-19-9-7-6-8-10-19)23(4,5)27-14-21(25)24-26;2-1(3,4)5/h6-12,15,20H,13-14H2,1-5H3;/q+1;-1/t20-;/m0./s1
InChIKeyPVYSZYZMWZCJCT-BDQAORGHSA-N
XLogP5.48
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.48
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-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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 tetrafluoroborate?
The IUPAC name of (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 tetrafluoroborate (CID 71310800) is (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 tetrafluoroborate.
What is the SMILES notation for (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 tetrafluoroborate?
The canonical SMILES for (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 tetrafluoroborate is Cc1cc(C)c(-n2c[n+]3c(n2)COC(C)(C)[C@@H]3Cc2ccccc2)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of (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 tetrafluoroborate?
The InChIKey is PVYSZYZMWZCJCT-BDQAORGHSA-N. The full InChI is InChI=1S/C23H28N3O.BF4/c1-16-11-17(2)22(18(3)12-16)26-15-25-20(13-19-9-7-6-8-10-19)23(4,5)27-14-21(25)24-26;2-1(3,4)5/h6-12,15,20H,13-14H2,1-5H3;/q+1;-1/t20-;/m0./s1.
What are the key properties of (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 tetrafluoroborate?
(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 tetrafluoroborate has a molecular weight of 449.30 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 tetrafluoroborate is sourced from PubChem (CID 71310800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).