3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid

C9H13N3O3 — CID 107410303

IUPAC3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(n2cn[nH]c2=O)C1
InChIInChI=1S/C9H13N3O3/c13-8(14)6-2-1-3-7(4-6)12-5-10-11-9(12)15/h5-7H,1-4H2,(H,11,15)(H,13,14)
InChIKeyJXHQIVMZBKREAY-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.39
Rot. Bonds2

About 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid

3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 107410303) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
PubChem CID107410303
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(n2cn[nH]c2=O)C1
InChIInChI=1S/C9H13N3O3/c13-8(14)6-2-1-3-7(4-6)12-5-10-11-9(12)15/h5-7H,1-4H2,(H,11,15)(H,13,14)
InChIKeyJXHQIVMZBKREAY-UHFFFAOYSA-N
XLogP0.39
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (CID 107410303) is 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(n2cn[nH]c2=O)C1.
What is the InChIKey of 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is JXHQIVMZBKREAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-8(14)6-2-1-3-7(4-6)12-5-10-11-9(12)15/h5-7H,1-4H2,(H,11,15)(H,13,14).
What are the key properties of 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107410303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).