5-bromo-2-cyclopentyltriazole-4-carboxylic acid

C8H10BrN3O2 — CID 141279462

IUPAC5-bromo-2-cyclopentyltriazole-4-carboxylic acid
SMILESO=C(O)c1nn(C2CCCC2)nc1Br
InChIInChI=1S/C8H10BrN3O2/c9-7-6(8(13)14)10-12(11-7)5-3-1-2-4-5/h5H,1-4H2,(H,13,14)
InChIKeyJIDALGMYRJWVST-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.85
Rot. Bonds2

About 5-bromo-2-cyclopentyltriazole-4-carboxylic acid

5-bromo-2-cyclopentyltriazole-4-carboxylic acid (PubChem CID 141279462) has the molecular formula C8H10BrN3O2 and a molecular weight of 260.09 g/mol. Its IUPAC name is 5-bromo-2-cyclopentyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-cyclopentyltriazole-4-carboxylic acid
PubChem CID141279462
Molecular FormulaC8H10BrN3O2
Molecular Weight260.09 g/mol
Exact Mass259.00
IUPAC Name5-bromo-2-cyclopentyltriazole-4-carboxylic acid
SMILESO=C(O)c1nn(C2CCCC2)nc1Br
InChIInChI=1S/C8H10BrN3O2/c9-7-6(8(13)14)10-12(11-7)5-3-1-2-4-5/h5H,1-4H2,(H,13,14)
InChIKeyJIDALGMYRJWVST-UHFFFAOYSA-N
XLogP1.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyclopentyltriazole-4-carboxylic acid?
The IUPAC name of 5-bromo-2-cyclopentyltriazole-4-carboxylic acid (CID 141279462) is 5-bromo-2-cyclopentyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-cyclopentyltriazole-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-cyclopentyltriazole-4-carboxylic acid is O=C(O)c1nn(C2CCCC2)nc1Br.
What is the InChIKey of 5-bromo-2-cyclopentyltriazole-4-carboxylic acid?
The InChIKey is JIDALGMYRJWVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O2/c9-7-6(8(13)14)10-12(11-7)5-3-1-2-4-5/h5H,1-4H2,(H,13,14).
What are the key properties of 5-bromo-2-cyclopentyltriazole-4-carboxylic acid?
5-bromo-2-cyclopentyltriazole-4-carboxylic acid has a molecular weight of 260.09 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclopentyltriazole-4-carboxylic acid is sourced from PubChem (CID 141279462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).