1-oxido-2-phenyltriazol-1-ium

C8H7N3O — CID 3395632

IUPAC1-oxido-2-phenyltriazol-1-ium
SMILES[O-][n+]1ccnn1-c1ccccc1
InChIInChI=1S/C8H7N3O/c12-10-7-6-9-11(10)8-4-2-1-3-5-8/h1-7H
InChIKeyMJQRTMLCHRSSRU-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.51
Rot. Bonds1

About 1-oxido-2-phenyltriazol-1-ium

1-oxido-2-phenyltriazol-1-ium (PubChem CID 3395632) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 1-oxido-2-phenyltriazol-1-ium.

Molecular Properties

Compound Name1-oxido-2-phenyltriazol-1-ium
PubChem CID3395632
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name1-oxido-2-phenyltriazol-1-ium
SMILES[O-][n+]1ccnn1-c1ccccc1
InChIInChI=1S/C8H7N3O/c12-10-7-6-9-11(10)8-4-2-1-3-5-8/h1-7H
InChIKeyMJQRTMLCHRSSRU-UHFFFAOYSA-N
XLogP0.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.51
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-phenyltriazol-1-ium?
The IUPAC name of 1-oxido-2-phenyltriazol-1-ium (CID 3395632) is 1-oxido-2-phenyltriazol-1-ium.
What is the SMILES notation for 1-oxido-2-phenyltriazol-1-ium?
The canonical SMILES for 1-oxido-2-phenyltriazol-1-ium is [O-][n+]1ccnn1-c1ccccc1.
What is the InChIKey of 1-oxido-2-phenyltriazol-1-ium?
The InChIKey is MJQRTMLCHRSSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-10-7-6-9-11(10)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 1-oxido-2-phenyltriazol-1-ium?
1-oxido-2-phenyltriazol-1-ium has a molecular weight of 161.16 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-phenyltriazol-1-ium is sourced from PubChem (CID 3395632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).