2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium

C12H7BrClN3O — CID 30226470

IUPAC2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES[O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(Cl)cn21
InChIInChI=1S/C12H7BrClN3O/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-16(11)17(12)18/h1-7H
InChIKeyZHHDPBPMHUGJCU-UHFFFAOYSA-N
MW324.57 g/mol
LogP3.05
Rot. Bonds1

About 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium

2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium (PubChem CID 30226470) has the molecular formula C12H7BrClN3O and a molecular weight of 324.57 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
PubChem CID30226470
Molecular FormulaC12H7BrClN3O
Molecular Weight324.57 g/mol
Exact Mass322.95
IUPAC Name2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES[O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(Cl)cn21
InChIInChI=1S/C12H7BrClN3O/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-16(11)17(12)18/h1-7H
InChIKeyZHHDPBPMHUGJCU-UHFFFAOYSA-N
XLogP3.05
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.57
LogP ≤ 53.05
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-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium?
The IUPAC name of 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium (CID 30226470) is 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium.
What is the SMILES notation for 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium?
The canonical SMILES for 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium is [O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(Cl)cn21.
What is the InChIKey of 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium?
The InChIKey is ZHHDPBPMHUGJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O/c13-9-3-1-8(2-4-9)12-15-11-6-5-10(14)7-16(11)17(12)18/h1-7H.
What are the key properties of 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium?
2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium has a molecular weight of 324.57 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium is sourced from PubChem (CID 30226470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).