(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

C20H17F5N3O+ — CID 138966035

IUPAC(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
SMILESCC1(C)OCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]2[C@H]1Cc1ccccc1
InChIInChI=1S/C20H17F5N3O/c1-20(2)12(8-11-6-4-3-5-7-11)27-10-28(26-13(27)9-29-20)19-17(24)15(22)14(21)16(23)18(19)25/h3-7,10,12H,8-9H2,1-2H3/q+1/t12-/m0/s1
InChIKeyXZDCUZYZDMCSFH-LBPRGKRZSA-N
MW410.37 g/mol
LogP3.95
Rot. Bonds3

About (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

(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 (PubChem CID 138966035) has the molecular formula C20H17F5N3O+ and a molecular weight of 410.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138966035
Molecular FormulaC20H17F5N3O+
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name(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
SMILESCC1(C)OCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]2[C@H]1Cc1ccccc1
InChIInChI=1S/C20H17F5N3O/c1-20(2)12(8-11-6-4-3-5-7-11)27-10-28(26-13(27)9-29-20)19-17(24)15(22)14(21)16(23)18(19)25/h3-7,10,12H,8-9H2,1-2H3/q+1/t12-/m0/s1
InChIKeyXZDCUZYZDMCSFH-LBPRGKRZSA-N
XLogP3.95
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.95
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]2[C@H]1Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is XZDCUZYZDMCSFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F5N3O/c1-20(2)12(8-11-6-4-3-5-7-11)27-10-28(26-13(27)9-29-20)19-17(24)15(22)14(21)16(23)18(19)25/h3-7,10,12H,8-9H2,1-2H3/q+1/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138966035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).