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

C11H7F5N3O+ — CID 102361741

IUPAC2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)COCC3)c(F)c1F
InChIInChI=1S/C11H7F5N3O/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-1-2-20-3-5(18)17-19/h4H,1-3H2/q+1
InChIKeyQPVURLSZVIWKBC-UHFFFAOYSA-N
MW292.19 g/mol
LogP1.39
Rot. Bonds1

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

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 102361741) has the molecular formula C11H7F5N3O+ and a molecular weight of 292.19 g/mol. Its IUPAC name is 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 Name2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID102361741
Molecular FormulaC11H7F5N3O+
Molecular Weight292.19 g/mol
Exact Mass292.05
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)COCC3)c(F)c1F
InChIInChI=1S/C11H7F5N3O/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-1-2-20-3-5(18)17-19/h4H,1-3H2/q+1
InChIKeyQPVURLSZVIWKBC-UHFFFAOYSA-N
XLogP1.39
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is Fc1c(F)c(F)c(-n2c[n+]3c(n2)COCC3)c(F)c1F.
What is the InChIKey of 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 QPVURLSZVIWKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N3O/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-1-2-20-3-5(18)17-19/h4H,1-3H2/q+1.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
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 292.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 102361741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).