(5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate

C17H24BF4N3O — CID 154728415

IUPAC(5R)-5-propan-2-yl-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)c1.F[B-](F)(F)F
InChIInChI=1S/C17H24N3O.BF4/c1-11(2)15-8-21-9-16-18-20(10-19(15)16)17-13(4)6-12(3)7-14(17)5;2-1(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3;/q+1;-1/t15-;/m0./s1
InChIKeyVPUACVDSTXQTKJ-RSAXXLAASA-N
MW373.20 g/mol
LogP4.11
Rot. Bonds2

About (5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate

(5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate (PubChem CID 154728415) has the molecular formula C17H24BF4N3O and a molecular weight of 373.20 g/mol. Its IUPAC name is (5R)-5-propan-2-yl-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(5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
PubChem CID154728415
Molecular FormulaC17H24BF4N3O
Molecular Weight373.20 g/mol
Exact Mass373.19
IUPAC Name(5R)-5-propan-2-yl-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)c1.F[B-](F)(F)F
InChIInChI=1S/C17H24N3O.BF4/c1-11(2)15-8-21-9-16-18-20(10-19(15)16)17-13(4)6-12(3)7-14(17)5;2-1(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3;/q+1;-1/t15-;/m0./s1
InChIKeyVPUACVDSTXQTKJ-RSAXXLAASA-N
XLogP4.11
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.11
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 (5R)-5-propan-2-yl-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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Frequently Asked Questions

What is the IUPAC name of (5R)-5-propan-2-yl-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 (5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate (CID 154728415) is (5R)-5-propan-2-yl-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 (5R)-5-propan-2-yl-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 (5R)-5-propan-2-yl-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)c1.F[B-](F)(F)F.
What is the InChIKey of (5R)-5-propan-2-yl-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 VPUACVDSTXQTKJ-RSAXXLAASA-N. The full InChI is InChI=1S/C17H24N3O.BF4/c1-11(2)15-8-21-9-16-18-20(10-19(15)16)17-13(4)6-12(3)7-14(17)5;2-1(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3;/q+1;-1/t15-;/m0./s1.
What are the key properties of (5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate?
(5R)-5-propan-2-yl-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 373.20 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-propan-2-yl-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 154728415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).