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

C11H17N3O3 — CID 107410287

IUPAC4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)(n2cn[nH]c2=O)CC1
InChIInChI=1S/C11H17N3O3/c1-2-8-3-5-11(6-4-8,9(15)16)14-7-12-13-10(14)17/h7-8H,2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyFGRLUEUXFLDABC-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.95
Rot. Bonds3

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

4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 107410287) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
PubChem CID107410287
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)(n2cn[nH]c2=O)CC1
InChIInChI=1S/C11H17N3O3/c1-2-8-3-5-11(6-4-8,9(15)16)14-7-12-13-10(14)17/h7-8H,2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyFGRLUEUXFLDABC-UHFFFAOYSA-N
XLogP0.95
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (CID 107410287) is 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)(n2cn[nH]c2=O)CC1.
What is the InChIKey of 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is FGRLUEUXFLDABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-8-3-5-11(6-4-8,9(15)16)14-7-12-13-10(14)17/h7-8H,2-6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107410287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).