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

C18H18N3O+ — CID 10711330

IUPAC(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESc1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C18H18N3O/c1-3-7-15(8-4-1)11-17-12-22-13-18-19-21(14-20(17)18)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2/q+1/t17-/m0/s1
InChIKeyQOMHPIQIVNNPKJ-KRWDZBQOSA-N
MW292.36 g/mol
LogP2.47
Rot. Bonds3

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

(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 10711330) has the molecular formula C18H18N3O+ and a molecular weight of 292.36 g/mol. Its IUPAC name is (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID10711330
Molecular FormulaC18H18N3O+
Molecular Weight292.36 g/mol
Exact Mass292.14
IUPAC Name(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESc1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C18H18N3O/c1-3-7-15(8-4-1)11-17-12-22-13-18-19-21(14-20(17)18)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2/q+1/t17-/m0/s1
InChIKeyQOMHPIQIVNNPKJ-KRWDZBQOSA-N
XLogP2.47
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 10711330) is (5S)-5-benzyl-2-phenyl-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-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is c1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1.
What is the InChIKey of (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is QOMHPIQIVNNPKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N3O/c1-3-7-15(8-4-1)11-17-12-22-13-18-19-21(14-20(17)18)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2/q+1/t17-/m0/s1.
What are the key properties of (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 292.36 g/mol, XLogP of 2.47, 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-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 10711330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).