1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide

C18H15BrCl2N4O — CID 12005514

IUPAC1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)c(Cl)c1.[Br-]
InChIInChI=1S/C18H15Cl2N4O.BrH/c19-14-4-3-13(10-15(14)20)16(25)11-23-8-5-12(6-9-23)18-22-21-17-2-1-7-24(17)18;/h3-6,8-10H,1-2,7,11H2;1H/q+1;/p-1
InChIKeyLCGRMTKTIXZAQX-UHFFFAOYSA-M
MW454.16 g/mol
LogP0.37
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide

1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 12005514) has the molecular formula C18H15BrCl2N4O and a molecular weight of 454.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide
PubChem CID12005514
Molecular FormulaC18H15BrCl2N4O
Molecular Weight454.16 g/mol
Exact Mass451.98
IUPAC Name1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)c(Cl)c1.[Br-]
InChIInChI=1S/C18H15Cl2N4O.BrH/c19-14-4-3-13(10-15(14)20)16(25)11-23-8-5-12(6-9-23)18-22-21-17-2-1-7-24(17)18;/h3-6,8-10H,1-2,7,11H2;1H/q+1;/p-1
InChIKeyLCGRMTKTIXZAQX-UHFFFAOYSA-M
XLogP0.37
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 50.37
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 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide (CID 12005514) is 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)c(Cl)c1.[Br-].
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is LCGRMTKTIXZAQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15Cl2N4O.BrH/c19-14-4-3-13(10-15(14)20)16(25)11-23-8-5-12(6-9-23)18-22-21-17-2-1-7-24(17)18;/h3-6,8-10H,1-2,7,11H2;1H/q+1;/p-1.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 454.16 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 12005514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).