5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid

C9H6BrN3O3 — CID 107410293

IUPAC5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1-n1cn[nH]c1=O
InChIInChI=1S/C9H6BrN3O3/c10-5-1-2-7(6(3-5)8(14)15)13-4-11-12-9(13)16/h1-4H,(H,12,16)(H,14,15)
InChIKeyYFMZHBTYVYHITR-UHFFFAOYSA-N
MW284.07 g/mol
LogP1.02
Rot. Bonds2

About 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid

5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 107410293) has the molecular formula C9H6BrN3O3 and a molecular weight of 284.07 g/mol. Its IUPAC name is 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
PubChem CID107410293
Molecular FormulaC9H6BrN3O3
Molecular Weight284.07 g/mol
Exact Mass282.96
IUPAC Name5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1-n1cn[nH]c1=O
InChIInChI=1S/C9H6BrN3O3/c10-5-1-2-7(6(3-5)8(14)15)13-4-11-12-9(13)16/h1-4H,(H,12,16)(H,14,15)
InChIKeyYFMZHBTYVYHITR-UHFFFAOYSA-N
XLogP1.02
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid (CID 107410293) is 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1cc(Br)ccc1-n1cn[nH]c1=O.
What is the InChIKey of 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is YFMZHBTYVYHITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3/c10-5-1-2-7(6(3-5)8(14)15)13-4-11-12-9(13)16/h1-4H,(H,12,16)(H,14,15).
What are the key properties of 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid?
5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 284.07 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 107410293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).