2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid

C9H6BrN3O2 — CID 56604542

IUPAC2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1n[nH]c(Br)n1
InChIInChI=1S/C9H6BrN3O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyQLBIIHDSISGRRD-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.93
Rot. Bonds2

About 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid

2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 56604542) has the molecular formula C9H6BrN3O2 and a molecular weight of 268.07 g/mol. Its IUPAC name is 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid
PubChem CID56604542
Molecular FormulaC9H6BrN3O2
Molecular Weight268.07 g/mol
Exact Mass266.96
IUPAC Name2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1n[nH]c(Br)n1
InChIInChI=1S/C9H6BrN3O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyQLBIIHDSISGRRD-UHFFFAOYSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-1,2,4-Triazol-5-yl)benzoic acid
CID 25219503
3-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484108
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 54594710
4-(5-methyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 54595205
5-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 44430769
2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid
CID 71554934
2-[[5-(2-methoxycarbonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555006
4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 62925501
3,5-Bis(carboxyphenyl)-1,2,4-triazole
CID 129787808
2-[5-(3-Trifluoromethylphenyl)-1,2,4-triazol-3-yl]benzoic acid
CID 13018697
3-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]benzoic acid
CID 57906895

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid (CID 56604542) is 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid is O=C(O)c1ccccc1-c1n[nH]c(Br)n1.
What is the InChIKey of 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is QLBIIHDSISGRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-4H,(H,14,15)(H,11,12,13).
What are the key properties of 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid?
2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 268.07 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 56604542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).