2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone

C10H9Br2N4O+ — CID 1368596

IUPAC2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone
SMILESN[n+]1cnn(CC(=O)c2ccc(Br)cc2Br)c1
InChIInChI=1S/C10H9Br2N4O/c11-7-1-2-8(9(12)3-7)10(17)4-16-6-15(13)5-14-16/h1-3,5-6H,4,13H2/q+1
InChIKeyMCGUFIFDZBUPSH-UHFFFAOYSA-N
MW361.02 g/mol
LogP1.29
Rot. Bonds3

About 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone

2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone (PubChem CID 1368596) has the molecular formula C10H9Br2N4O+ and a molecular weight of 361.02 g/mol. Its IUPAC name is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone.

Molecular Properties

Compound Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone
PubChem CID1368596
Molecular FormulaC10H9Br2N4O+
Molecular Weight361.02 g/mol
Exact Mass358.91
IUPAC Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone
SMILESN[n+]1cnn(CC(=O)c2ccc(Br)cc2Br)c1
InChIInChI=1S/C10H9Br2N4O/c11-7-1-2-8(9(12)3-7)10(17)4-16-6-15(13)5-14-16/h1-3,5-6H,4,13H2/q+1
InChIKeyMCGUFIFDZBUPSH-UHFFFAOYSA-N
XLogP1.29
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.02
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone?
The IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone (CID 1368596) is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone.
What is the SMILES notation for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone?
The canonical SMILES for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone is N[n+]1cnn(CC(=O)c2ccc(Br)cc2Br)c1.
What is the InChIKey of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone?
The InChIKey is MCGUFIFDZBUPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N4O/c11-7-1-2-8(9(12)3-7)10(17)4-16-6-15(13)5-14-16/h1-3,5-6H,4,13H2/q+1.
What are the key properties of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone?
2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone has a molecular weight of 361.02 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2,4-dibromophenyl)ethanone is sourced from PubChem (CID 1368596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).