(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

C18H13F5N3O+ — CID 127256026

IUPAC(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
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C18H13F5N3O/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1/t11-/m0/s1
InChIKeyRMHVRPYURWKTLK-NSHDSACASA-N
MW382.31 g/mol
LogP3.17
Rot. Bonds3

About (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

(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 (PubChem CID 127256026) has the molecular formula C18H13F5N3O+ and a molecular weight of 382.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127256026
Molecular FormulaC18H13F5N3O+
Molecular Weight382.31 g/mol
Exact Mass382.10
IUPAC Name(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
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C18H13F5N3O/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1/t11-/m0/s1
InChIKeyRMHVRPYURWKTLK-NSHDSACASA-N
XLogP3.17
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.17
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-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-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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1c(F)c(F)c(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)c(F)c1F.
What is the InChIKey of (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?
The InChIKey is RMHVRPYURWKTLK-NSHDSACASA-N. The full InChI is InChI=1S/C18H13F5N3O/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127256026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).