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

C19H14BrClN4O — CID 16682320

IUPAC1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide
SMILESO=C(C[n+]1ccc2c(c1)nnn2-c1ccccc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C19H14ClN4O.BrH/c20-15-8-6-14(7-9-15)19(25)13-23-11-10-18-17(12-23)21-22-24(18)16-4-2-1-3-5-16;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyHDNPUHYRPLUTJM-UHFFFAOYSA-M
MW429.71 g/mol
LogP0.25
Rot. Bonds4

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

1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide (PubChem CID 16682320) has the molecular formula C19H14BrClN4O and a molecular weight of 429.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide
PubChem CID16682320
Molecular FormulaC19H14BrClN4O
Molecular Weight429.71 g/mol
Exact Mass428.00
IUPAC Name1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide
SMILESO=C(C[n+]1ccc2c(c1)nnn2-c1ccccc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C19H14ClN4O.BrH/c20-15-8-6-14(7-9-15)19(25)13-23-11-10-18-17(12-23)21-22-24(18)16-4-2-1-3-5-16;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyHDNPUHYRPLUTJM-UHFFFAOYSA-M
XLogP0.25
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.71
LogP ≤ 50.25
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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Related Compounds

MR-20492
CID 9819080
(Z)-6-(4-chlorophenyl)-7-(pyridin-3-ylmethylene)-6,7-dihydroindolizin-8(5H)-one
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1-Phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
CID 3122371
2-[4-(Carbazol-9-ylmethyl)triazol-1-yl]-1-phenylethanone
CID 155550424
2-(Benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 677475
US11472805, Example 32
CID 124148162
1-(4-Chloro-phenyl)-2-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 644473
(4-Chlorophenyl)-(2-methylindolizin-3-yl)methanone
CID 2322056
C14H11Br2ClN4O
CID 16682294
1-(4-Chlorophenyl)-2-[2-(2-pyridyl)benzimidazol-1-yl]ethanone
CID 44024183
1-Phenyl-2-(1-phenylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone bromide
CID 146048640
(3-chlorophenyl)-(2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 155527447

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide (CID 16682320) is 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide is O=C(C[n+]1ccc2c(c1)nnn2-c1ccccc1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide?
The InChIKey is HDNPUHYRPLUTJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14ClN4O.BrH/c20-15-8-6-14(7-9-15)19(25)13-23-11-10-18-17(12-23)21-22-24(18)16-4-2-1-3-5-16;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide?
1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide has a molecular weight of 429.71 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1-phenyltriazolo[4,5-c]pyridin-5-ium-5-yl)ethanone bromide is sourced from PubChem (CID 16682320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).