2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide

C10H10BrClN4O2 — CID 24936211

IUPAC2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide
SMILESN[n+]1cnn(CC(=O)c2ccc(Cl)cc2O)c1.[Br-]
InChIInChI=1S/C10H9ClN4O2.BrH/c11-7-1-2-8(9(16)3-7)10(17)4-15-6-14(12)5-13-15;/h1-3,5-6H,4,12H2;1H
InChIKeyAMLJXMMJIQBERT-UHFFFAOYSA-N
MW333.57 g/mol
LogP-2.87
Rot. Bonds3

About 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide

2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide (PubChem CID 24936211) has the molecular formula C10H10BrClN4O2 and a molecular weight of 333.57 g/mol. Its IUPAC name is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide
PubChem CID24936211
Molecular FormulaC10H10BrClN4O2
Molecular Weight333.57 g/mol
Exact Mass331.97
IUPAC Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide
SMILESN[n+]1cnn(CC(=O)c2ccc(Cl)cc2O)c1.[Br-]
InChIInChI=1S/C10H9ClN4O2.BrH/c11-7-1-2-8(9(16)3-7)10(17)4-15-6-14(12)5-13-15;/h1-3,5-6H,4,12H2;1H
InChIKeyAMLJXMMJIQBERT-UHFFFAOYSA-N
XLogP-2.87
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 5-2.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chloro-2-hydroxyphenyl)ethanone bromide?
The IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide (CID 24936211) is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide.
What is the SMILES notation for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide?
The canonical SMILES for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide is N[n+]1cnn(CC(=O)c2ccc(Cl)cc2O)c1.[Br-].
What is the InChIKey of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide?
The InChIKey is AMLJXMMJIQBERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2.BrH/c11-7-1-2-8(9(16)3-7)10(17)4-15-6-14(12)5-13-15;/h1-3,5-6H,4,12H2;1H.
What are the key properties of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide?
2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide has a molecular weight of 333.57 g/mol, XLogP of -2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone bromide is sourced from PubChem (CID 24936211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).