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

C18H18ClN3O — CID 10711329

IUPAC(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
SMILES[Cl-].c1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C18H18N3O.ClH/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;1H/q+1;/p-1/t17-;/m0./s1
InChIKeyHKRUMTQXZQXXLY-LMOVPXPDSA-M
MW327.81 g/mol
LogP-0.52
Rot. Bonds3

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

(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride (PubChem CID 10711329) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 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 chloride.

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 chloride
PubChem CID10711329
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
SMILES[Cl-].c1ccc(C[C@H]2COCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C18H18N3O.ClH/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;1H/q+1;/p-1/t17-;/m0./s1
InChIKeyHKRUMTQXZQXXLY-LMOVPXPDSA-M
XLogP-0.52
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 5-0.52
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 chloride?
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 chloride (CID 10711329) is (5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride.
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 chloride?
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 chloride is [Cl-].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 chloride?
The InChIKey is HKRUMTQXZQXXLY-LMOVPXPDSA-M. The full InChI is InChI=1S/C18H18N3O.ClH/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;1H/q+1;/p-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 chloride?
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride has a molecular weight of 327.81 g/mol, XLogP of -0.52, 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 chloride is sourced from PubChem (CID 10711329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).