5-bromo-1H-1,2,4-triazole-3-carboxylic acid

C3H2BrN3O2 — CID 12007255

IUPAC5-bromo-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Br)n1
InChIInChI=1S/C3H2BrN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
InChIKeyPDLIDTOGYMYMLD-UHFFFAOYSA-N
MW191.97 g/mol
LogP0.27
Rot. Bonds1

About 5-bromo-1H-1,2,4-triazole-3-carboxylic acid

5-bromo-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 12007255) has the molecular formula C3H2BrN3O2 and a molecular weight of 191.97 g/mol. Its IUPAC name is 5-bromo-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID12007255
Molecular FormulaC3H2BrN3O2
Molecular Weight191.97 g/mol
Exact Mass190.93
IUPAC Name5-bromo-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Br)n1
InChIInChI=1S/C3H2BrN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
InChIKeyPDLIDTOGYMYMLD-UHFFFAOYSA-N
XLogP0.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.97
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-bromo-1H-1,2,4-triazole-3-carboxylic acid (CID 12007255) is 5-bromo-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(Br)n1.
What is the InChIKey of 5-bromo-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PDLIDTOGYMYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7).
What are the key properties of 5-bromo-1H-1,2,4-triazole-3-carboxylic acid?
5-bromo-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 191.97 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 12007255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).