1-oxido-2,4,5-triphenyltriazol-1-ium

C20H15N3O — CID 12649721

IUPAC1-oxido-2,4,5-triphenyltriazol-1-ium
SMILES[O-][n+]1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C20H15N3O/c24-23-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-22(23)18-14-8-3-9-15-18/h1-15H
InChIKeyBARMMMIGTKOSIM-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.84
Rot. Bonds3

About 1-oxido-2,4,5-triphenyltriazol-1-ium

1-oxido-2,4,5-triphenyltriazol-1-ium (PubChem CID 12649721) has the molecular formula C20H15N3O and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-oxido-2,4,5-triphenyltriazol-1-ium.

Molecular Properties

Compound Name1-oxido-2,4,5-triphenyltriazol-1-ium
PubChem CID12649721
Molecular FormulaC20H15N3O
Molecular Weight313.36 g/mol
Exact Mass313.12
IUPAC Name1-oxido-2,4,5-triphenyltriazol-1-ium
SMILES[O-][n+]1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C20H15N3O/c24-23-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-22(23)18-14-8-3-9-15-18/h1-15H
InChIKeyBARMMMIGTKOSIM-UHFFFAOYSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-oxido-2,4,5-triphenyltriazol-1-ium?
The IUPAC name of 1-oxido-2,4,5-triphenyltriazol-1-ium (CID 12649721) is 1-oxido-2,4,5-triphenyltriazol-1-ium.
What is the SMILES notation for 1-oxido-2,4,5-triphenyltriazol-1-ium?
The canonical SMILES for 1-oxido-2,4,5-triphenyltriazol-1-ium is [O-][n+]1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 1-oxido-2,4,5-triphenyltriazol-1-ium?
The InChIKey is BARMMMIGTKOSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c24-23-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-22(23)18-14-8-3-9-15-18/h1-15H.
What are the key properties of 1-oxido-2,4,5-triphenyltriazol-1-ium?
1-oxido-2,4,5-triphenyltriazol-1-ium has a molecular weight of 313.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2,4,5-triphenyltriazol-1-ium is sourced from PubChem (CID 12649721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).