2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide

C14H11Br2ClN4O — CID 16682294

IUPAC2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide
SMILESCn1nnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21.[Br-]
InChIInChI=1S/C14H11BrClN4O.BrH/c1-19-14-11(15)6-20(7-12(14)17-18-19)8-13(21)9-2-4-10(16)5-3-9;/h2-7H,8H2,1H3;1H/q+1;/p-1
InChIKeyGLBZWFDWPDKRHX-UHFFFAOYSA-M
MW446.53 g/mol
LogP-0.44
Rot. Bonds3

About 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide

2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide (PubChem CID 16682294) has the molecular formula C14H11Br2ClN4O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide
PubChem CID16682294
Molecular FormulaC14H11Br2ClN4O
Molecular Weight446.53 g/mol
Exact Mass443.90
IUPAC Name2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide
SMILESCn1nnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21.[Br-]
InChIInChI=1S/C14H11BrClN4O.BrH/c1-19-14-11(15)6-20(7-12(14)17-18-19)8-13(21)9-2-4-10(16)5-3-9;/h2-7H,8H2,1H3;1H/q+1;/p-1
InChIKeyGLBZWFDWPDKRHX-UHFFFAOYSA-M
XLogP-0.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
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 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide?
The IUPAC name of 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide (CID 16682294) is 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide.
What is the SMILES notation for 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide?
The canonical SMILES for 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide is Cn1nnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21.[Br-].
What is the InChIKey of 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide?
The InChIKey is GLBZWFDWPDKRHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11BrClN4O.BrH/c1-19-14-11(15)6-20(7-12(14)17-18-19)8-13(21)9-2-4-10(16)5-3-9;/h2-7H,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide?
2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide has a molecular weight of 446.53 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1-methyltriazolo[4,5-c]pyridin-5-ium-5-yl)-1-(4-chlorophenyl)ethanone bromide is sourced from PubChem (CID 16682294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).