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

C11H12N3O+ — CID 102591883

IUPAC2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESc1ccc(-n2c[n+]3c(n2)COCC3)cc1
InChIInChI=1S/C11H12N3O/c1-2-4-10(5-3-1)14-9-13-6-7-15-8-11(13)12-14/h1-5,9H,6-8H2/q+1
InChIKeyZQZSGTKVFDODAX-UHFFFAOYSA-N
MW202.24 g/mol
LogP0.69
Rot. Bonds1

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

2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 102591883) has the molecular formula C11H12N3O+ and a molecular weight of 202.24 g/mol. Its IUPAC name is 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID102591883
Molecular FormulaC11H12N3O+
Molecular Weight202.24 g/mol
Exact Mass202.10
IUPAC Name2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESc1ccc(-n2c[n+]3c(n2)COCC3)cc1
InChIInChI=1S/C11H12N3O/c1-2-4-10(5-3-1)14-9-13-6-7-15-8-11(13)12-14/h1-5,9H,6-8H2/q+1
InChIKeyZQZSGTKVFDODAX-UHFFFAOYSA-N
XLogP0.69
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 50.69
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 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 102591883) is 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is c1ccc(-n2c[n+]3c(n2)COCC3)cc1.
What is the InChIKey of 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is ZQZSGTKVFDODAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N3O/c1-2-4-10(5-3-1)14-9-13-6-7-15-8-11(13)12-14/h1-5,9H,6-8H2/q+1.
What are the key properties of 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 202.24 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 102591883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).