(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

C15H15F5N3O+ — CID 127256028

IUPAC(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
SMILESCCC(C)[C@H]1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C15H15F5N3O/c1-3-7(2)8-4-24-5-9-21-23(6-22(8)9)15-13(19)11(17)10(16)12(18)14(15)20/h6-8H,3-5H2,1-2H3/q+1/t7?,8-/m1/s1
InChIKeyDZWQLOYKHQEXCR-BRFYHDHCSA-N
MW348.30 g/mol
LogP2.97
Rot. Bonds3

About (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

(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 (PubChem CID 127256028) has the molecular formula C15H15F5N3O+ and a molecular weight of 348.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127256028
Molecular FormulaC15H15F5N3O+
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name(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
SMILESCCC(C)[C@H]1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C15H15F5N3O/c1-3-7(2)8-4-24-5-9-21-23(6-22(8)9)15-13(19)11(17)10(16)12(18)14(15)20/h6-8H,3-5H2,1-2H3/q+1/t7?,8-/m1/s1
InChIKeyDZWQLOYKHQEXCR-BRFYHDHCSA-N
XLogP2.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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-benzyl-6,6-dimethyl-2-(2,3,4,5,6-pentafluorophenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 138966035
5-Benzyl-6,6-dimethyl-2-(2,3,4,5,6-pentafluorophenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 166440768
(9S,16R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13-tetraene
CID 88562065
5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 102105227
(5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 135023509
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
(5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 102591885
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)[C@H]1COCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.
What is the InChIKey of (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?
The InChIKey is DZWQLOYKHQEXCR-BRFYHDHCSA-N. The full InChI is InChI=1S/C15H15F5N3O/c1-3-7(2)8-4-24-5-9-21-23(6-22(8)9)15-13(19)11(17)10(16)12(18)14(15)20/h6-8H,3-5H2,1-2H3/q+1/t7?,8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127256028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).