1-oxido-4-phenyltriazin-1-ium

C9H7N3O — CID 70616854

IUPAC1-oxido-4-phenyltriazin-1-ium
SMILES[O-][n+]1ccc(-c2ccccc2)nn1
InChIInChI=1S/C9H7N3O/c13-12-7-6-9(10-11-12)8-4-2-1-3-5-8/h1-7H
InChIKeyPNXDTGMZZMNTSB-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.78
Rot. Bonds1

About 1-oxido-4-phenyltriazin-1-ium

1-oxido-4-phenyltriazin-1-ium (PubChem CID 70616854) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 1-oxido-4-phenyltriazin-1-ium.

Molecular Properties

Compound Name1-oxido-4-phenyltriazin-1-ium
PubChem CID70616854
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name1-oxido-4-phenyltriazin-1-ium
SMILES[O-][n+]1ccc(-c2ccccc2)nn1
InChIInChI=1S/C9H7N3O/c13-12-7-6-9(10-11-12)8-4-2-1-3-5-8/h1-7H
InChIKeyPNXDTGMZZMNTSB-UHFFFAOYSA-N
XLogP0.78
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.78
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-4-phenyltriazin-1-ium?
The IUPAC name of 1-oxido-4-phenyltriazin-1-ium (CID 70616854) is 1-oxido-4-phenyltriazin-1-ium.
What is the SMILES notation for 1-oxido-4-phenyltriazin-1-ium?
The canonical SMILES for 1-oxido-4-phenyltriazin-1-ium is [O-][n+]1ccc(-c2ccccc2)nn1.
What is the InChIKey of 1-oxido-4-phenyltriazin-1-ium?
The InChIKey is PNXDTGMZZMNTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-12-7-6-9(10-11-12)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 1-oxido-4-phenyltriazin-1-ium?
1-oxido-4-phenyltriazin-1-ium has a molecular weight of 173.17 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-phenyltriazin-1-ium is sourced from PubChem (CID 70616854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).