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

C15H15F5N3O+ — CID 155891612

IUPAC5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCC(C)(C)C1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C15H15F5N3O/c1-15(2,3)7-4-24-5-8-21-23(6-22(7)8)14-12(19)10(17)9(16)11(18)13(14)20/h6-7H,4-5H2,1-3H3/q+1
InChIKeyIKZQCEBUVQHHTH-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.97
Rot. Bonds1

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

5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 155891612) has the molecular formula C15H15F5N3O+ and a molecular weight of 348.30 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID155891612
Molecular FormulaC15H15F5N3O+
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCC(C)(C)C1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C15H15F5N3O/c1-15(2,3)7-4-24-5-8-21-23(6-22(7)8)14-12(19)10(17)9(16)11(18)13(14)20/h6-7H,4-5H2,1-3H3/q+1
InChIKeyIKZQCEBUVQHHTH-UHFFFAOYSA-N
XLogP2.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.97
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(S)-5-Isopropyl-2-(perfluorophenyl)-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium
CID 71698089
2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 102361741
2-(2,3,4,5,6-Pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 102361742
(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-butan-2-yl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 127256028
5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 102105227
2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 78152771
(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
CID 146026321
(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154728511
(5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154729396
(5S)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154729655
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 155898065

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 155891612) is 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is CC(C)(C)C1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.
What is the InChIKey of 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is IKZQCEBUVQHHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N3O/c1-15(2,3)7-4-24-5-8-21-23(6-22(7)8)14-12(19)10(17)9(16)11(18)13(14)20/h6-7H,4-5H2,1-3H3/q+1.
What are the key properties of 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 348.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 155891612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).