3-(2-fluorophenyl)oxatriazol-3-ium-5-olate

C7H4FN3O2 — CID 56726067

IUPAC3-(2-fluorophenyl)oxatriazol-3-ium-5-olate
SMILES[O-]c1n[n+](-c2ccccc2F)no1
InChIInChI=1S/C7H4FN3O2/c8-5-3-1-2-4-6(5)11-9-7(12)13-10-11/h1-4H
InChIKeyZZEBSUZOWUMRFV-UHFFFAOYSA-N
MW181.13 g/mol
LogP-0.44
Rot. Bonds1

About 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate

3-(2-fluorophenyl)oxatriazol-3-ium-5-olate (PubChem CID 56726067) has the molecular formula C7H4FN3O2 and a molecular weight of 181.13 g/mol. Its IUPAC name is 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(2-fluorophenyl)oxatriazol-3-ium-5-olate
PubChem CID56726067
Molecular FormulaC7H4FN3O2
Molecular Weight181.13 g/mol
Exact Mass181.03
IUPAC Name3-(2-fluorophenyl)oxatriazol-3-ium-5-olate
SMILES[O-]c1n[n+](-c2ccccc2F)no1
InChIInChI=1S/C7H4FN3O2/c8-5-3-1-2-4-6(5)11-9-7(12)13-10-11/h1-4H
InChIKeyZZEBSUZOWUMRFV-UHFFFAOYSA-N
XLogP-0.44
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.13
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate?
The IUPAC name of 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate (CID 56726067) is 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate.
What is the SMILES notation for 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate?
The canonical SMILES for 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate is [O-]c1n[n+](-c2ccccc2F)no1.
What is the InChIKey of 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate?
The InChIKey is ZZEBSUZOWUMRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FN3O2/c8-5-3-1-2-4-6(5)11-9-7(12)13-10-11/h1-4H.
What are the key properties of 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate?
3-(2-fluorophenyl)oxatriazol-3-ium-5-olate has a molecular weight of 181.13 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)oxatriazol-3-ium-5-olate is sourced from PubChem (CID 56726067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).