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

C10H10BrN4O+ — CID 2064547

IUPAC2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone
SMILESN[n+]1cnn(CC(=O)c2ccccc2Br)c1
InChIInChI=1S/C10H10BrN4O/c11-9-4-2-1-3-8(9)10(16)5-15-7-14(12)6-13-15/h1-4,6-7H,5,12H2/q+1
InChIKeyJRILALYJQFCSDW-UHFFFAOYSA-N
MW282.12 g/mol
LogP0.53
Rot. Bonds3

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

2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone (PubChem CID 2064547) has the molecular formula C10H10BrN4O+ and a molecular weight of 282.12 g/mol. Its IUPAC name is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone
PubChem CID2064547
Molecular FormulaC10H10BrN4O+
Molecular Weight282.12 g/mol
Exact Mass281.00
IUPAC Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone
SMILESN[n+]1cnn(CC(=O)c2ccccc2Br)c1
InChIInChI=1S/C10H10BrN4O/c11-9-4-2-1-3-8(9)10(16)5-15-7-14(12)6-13-15/h1-4,6-7H,5,12H2/q+1
InChIKeyJRILALYJQFCSDW-UHFFFAOYSA-N
XLogP0.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 50.53
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-bromophenyl)ethanone?
The IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone (CID 2064547) is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone.
What is the SMILES notation for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone?
The canonical SMILES for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone is N[n+]1cnn(CC(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone?
The InChIKey is JRILALYJQFCSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN4O/c11-9-4-2-1-3-8(9)10(16)5-15-7-14(12)6-13-15/h1-4,6-7H,5,12H2/q+1.
What are the key properties of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone?
2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(2-bromophenyl)ethanone has a molecular weight of 282.12 g/mol, XLogP of 0.53, 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-bromophenyl)ethanone is sourced from PubChem (CID 2064547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).