2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium

C8H5ClFN3O — CID 71712924

IUPAC2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium
SMILES[O-][n+]1ccnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H5ClFN3O/c9-7-5-6(1-2-8(7)10)13-11-3-4-12(13)14/h1-5H
InChIKeyZGXOQYMEHFOAFU-UHFFFAOYSA-N
MW213.60 g/mol
LogP1.30
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium

2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium (PubChem CID 71712924) has the molecular formula C8H5ClFN3O and a molecular weight of 213.60 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium
PubChem CID71712924
Molecular FormulaC8H5ClFN3O
Molecular Weight213.60 g/mol
Exact Mass213.01
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium
SMILES[O-][n+]1ccnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H5ClFN3O/c9-7-5-6(1-2-8(7)10)13-11-3-4-12(13)14/h1-5H
InChIKeyZGXOQYMEHFOAFU-UHFFFAOYSA-N
XLogP1.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.60
LogP ≤ 51.30
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 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium (CID 71712924) is 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium is [O-][n+]1ccnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium?
The InChIKey is ZGXOQYMEHFOAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3O/c9-7-5-6(1-2-8(7)10)13-11-3-4-12(13)14/h1-5H.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium?
2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium has a molecular weight of 213.60 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-oxidotriazol-1-ium is sourced from PubChem (CID 71712924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).