5-bromo-1-oxido-2-phenyltriazol-1-ium

C8H6BrN3O — CID 12686654

IUPAC5-bromo-1-oxido-2-phenyltriazol-1-ium
SMILES[O-][n+]1c(Br)cnn1-c1ccccc1
InChIInChI=1S/C8H6BrN3O/c9-8-6-10-11(12(8)13)7-4-2-1-3-5-7/h1-6H
InChIKeySFMSYOSZRWQSRJ-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.27
Rot. Bonds1

About 5-bromo-1-oxido-2-phenyltriazol-1-ium

5-bromo-1-oxido-2-phenyltriazol-1-ium (PubChem CID 12686654) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 5-bromo-1-oxido-2-phenyltriazol-1-ium.

Molecular Properties

Compound Name5-bromo-1-oxido-2-phenyltriazol-1-ium
PubChem CID12686654
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name5-bromo-1-oxido-2-phenyltriazol-1-ium
SMILES[O-][n+]1c(Br)cnn1-c1ccccc1
InChIInChI=1S/C8H6BrN3O/c9-8-6-10-11(12(8)13)7-4-2-1-3-5-7/h1-6H
InChIKeySFMSYOSZRWQSRJ-UHFFFAOYSA-N
XLogP1.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.27
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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Related Compounds

4-(bromomethyl)-2-phenyl-2H-1,2,3-triazole
CID 708483
2-(4-Nitrophenyl)-2h-1,2,3-triazole
CID 278158
2-(3-Fluorophenyl)triazole
CID 123365637
2H-1,2,3-Triazole, 2-phenyl-, 1-oxide
CID 3395632
2-Phenyl-1,2,3-triazole
CID 5079630
4-bromo-2-phenyl-2H-1,2,3-triazole
CID 12686659
4-bromo-2-(2-methylphenyl)-2H-1,2,3-triazole
CID 146049173
4-Fluoro-2-phenyltriazole
CID 12686666
2-(4-Fluorophenyl)-1-oxidotriazol-1-ium
CID 176435908
4-Methyl-1-oxo-2-phenyl-2H-1lambda~5~,2,3-triazole
CID 336504
2-Phenyl-4-iodo-1,2,3-triazole
CID 623162
4-Chloro-2-phenyl-2h-[1,2,3]triazole 3-oxide
CID 12686653

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-oxido-2-phenyltriazol-1-ium?
The IUPAC name of 5-bromo-1-oxido-2-phenyltriazol-1-ium (CID 12686654) is 5-bromo-1-oxido-2-phenyltriazol-1-ium.
What is the SMILES notation for 5-bromo-1-oxido-2-phenyltriazol-1-ium?
The canonical SMILES for 5-bromo-1-oxido-2-phenyltriazol-1-ium is [O-][n+]1c(Br)cnn1-c1ccccc1.
What is the InChIKey of 5-bromo-1-oxido-2-phenyltriazol-1-ium?
The InChIKey is SFMSYOSZRWQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c9-8-6-10-11(12(8)13)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 5-bromo-1-oxido-2-phenyltriazol-1-ium?
5-bromo-1-oxido-2-phenyltriazol-1-ium has a molecular weight of 240.06 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-oxido-2-phenyltriazol-1-ium is sourced from PubChem (CID 12686654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).