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

C18H16BrClN4O — CID 12005571

IUPAC1-(4-chlorophenyl)-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)cc1.[Br-]
InChIInChI=1S/C18H16ClN4O.BrH/c19-15-5-3-13(4-6-15)16(24)12-22-10-7-14(8-11-22)18-21-20-17-2-1-9-23(17)18;/h3-8,10-11H,1-2,9,12H2;1H/q+1;/p-1
InChIKeyDGUPDUIYEVFISE-UHFFFAOYSA-M
MW419.71 g/mol
LogP-0.28
Rot. Bonds4

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

1-(4-chlorophenyl)-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 12005571) has the molecular formula C18H16BrClN4O and a molecular weight of 419.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-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-(4-chlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide
PubChem CID12005571
Molecular FormulaC18H16BrClN4O
Molecular Weight419.71 g/mol
Exact Mass418.02
IUPAC Name1-(4-chlorophenyl)-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)cc1.[Br-]
InChIInChI=1S/C18H16ClN4O.BrH/c19-15-5-3-13(4-6-15)16(24)12-22-10-7-14(8-11-22)18-21-20-17-2-1-9-23(17)18;/h3-8,10-11H,1-2,9,12H2;1H/q+1;/p-1
InChIKeyDGUPDUIYEVFISE-UHFFFAOYSA-M
XLogP-0.28
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.71
LogP ≤ 5-0.28
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-(4-chlorophenyl)-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-(4-chlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide (CID 12005571) is 1-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-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 DGUPDUIYEVFISE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16ClN4O.BrH/c19-15-5-3-13(4-6-15)16(24)12-22-10-7-14(8-11-22)18-21-20-17-2-1-9-23(17)18;/h3-8,10-11H,1-2,9,12H2;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
1-(4-chlorophenyl)-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 419.71 g/mol, XLogP of -0.28, 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-[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 12005571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).