1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide

C20H17BrN4O2 — CID 14927511

IUPAC1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc3c(c2)nnn3-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C20H17N4O2.BrH/c1-26-17-9-7-15(8-10-17)20(25)14-23-12-11-19-18(13-23)21-22-24(19)16-5-3-2-4-6-16;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChIKeyWHDDMZORGXTQFF-UHFFFAOYSA-M
MW425.29 g/mol
LogP-0.40
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide

1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide (PubChem CID 14927511) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide
PubChem CID14927511
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc3c(c2)nnn3-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C20H17N4O2.BrH/c1-26-17-9-7-15(8-10-17)20(25)14-23-12-11-19-18(13-23)21-22-24(19)16-5-3-2-4-6-16;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChIKeyWHDDMZORGXTQFF-UHFFFAOYSA-M
XLogP-0.40
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide (CID 14927511) is 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide is COc1ccc(C(=O)C[n+]2ccc3c(c2)nnn3-c2ccccc2)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide?
The InChIKey is WHDDMZORGXTQFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N4O2.BrH/c1-26-17-9-7-15(8-10-17)20(25)14-23-12-11-19-18(13-23)21-22-24(19)16-5-3-2-4-6-16;/h2-13H,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide?
1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide has a molecular weight of 425.29 g/mol, XLogP of -0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide is sourced from PubChem (CID 14927511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).