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

C14H13F5N3O+ — CID 78152771

IUPAC2-(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
SMILESCC(C)C1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C14H13F5N3O/c1-6(2)7-3-23-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19/h5-7H,3-4H2,1-2H3/q+1
InChIKeyNHVOEIHMPSFDNH-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.58
Rot. Bonds2

About 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

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 (PubChem CID 78152771) has the molecular formula C14H13F5N3O+ and a molecular weight of 334.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID78152771
Molecular FormulaC14H13F5N3O+
Molecular Weight334.27 g/mol
Exact Mass334.10
IUPAC Name2-(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
SMILESCC(C)C1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C14H13F5N3O/c1-6(2)7-3-23-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19/h5-7H,3-4H2,1-2H3/q+1
InChIKeyNHVOEIHMPSFDNH-UHFFFAOYSA-N
XLogP2.58
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.58
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)-5-propan-2-yl-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)-5-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 78152771) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.
What is the InChIKey of 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?
The InChIKey is NHVOEIHMPSFDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N3O/c1-6(2)7-3-23-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19/h5-7H,3-4H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 334.27 g/mol, XLogP of 2.58, 2 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)-5-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 78152771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).