1-oxo-2,3-diphenyltriazolidin-1-ium-4-one

C14H12N3O2+ — CID 88734678

IUPAC1-oxo-2,3-diphenyltriazolidin-1-ium-4-one
SMILESO=C1C[N+](=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C14H12N3O2/c18-14-11-15(19)17(13-9-5-2-6-10-13)16(14)12-7-3-1-4-8-12/h1-10H,11H2/q+1
InChIKeyROJMBHKLSPJTCU-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.15
Rot. Bonds2

About 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one

1-oxo-2,3-diphenyltriazolidin-1-ium-4-one (PubChem CID 88734678) has the molecular formula C14H12N3O2+ and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one.

Molecular Properties

Compound Name1-oxo-2,3-diphenyltriazolidin-1-ium-4-one
PubChem CID88734678
Molecular FormulaC14H12N3O2+
Molecular Weight254.27 g/mol
Exact Mass254.09
IUPAC Name1-oxo-2,3-diphenyltriazolidin-1-ium-4-one
SMILESO=C1C[N+](=O)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C14H12N3O2/c18-14-11-15(19)17(13-9-5-2-6-10-13)16(14)12-7-3-1-4-8-12/h1-10H,11H2/q+1
InChIKeyROJMBHKLSPJTCU-UHFFFAOYSA-N
XLogP2.15
TPSA43.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one?
The IUPAC name of 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one (CID 88734678) is 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one.
What is the SMILES notation for 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one?
The canonical SMILES for 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one is O=C1C[N+](=O)N(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one?
The InChIKey is ROJMBHKLSPJTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N3O2/c18-14-11-15(19)17(13-9-5-2-6-10-13)16(14)12-7-3-1-4-8-12/h1-10H,11H2/q+1.
What are the key properties of 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one?
1-oxo-2,3-diphenyltriazolidin-1-ium-4-one has a molecular weight of 254.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2,3-diphenyltriazolidin-1-ium-4-one is sourced from PubChem (CID 88734678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).