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

C10H15N3O3 — CID 107410285

IUPAC4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(n2cn[nH]c2=O)CC1
InChIInChI=1S/C10H15N3O3/c1-7-2-4-10(5-3-7,8(14)15)13-6-11-12-9(13)16/h6-7H,2-5H2,1H3,(H,12,16)(H,14,15)
InChIKeyXWLMMFLGQAXUJR-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.56
Rot. Bonds2

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

4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 107410285) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
PubChem CID107410285
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(n2cn[nH]c2=O)CC1
InChIInChI=1S/C10H15N3O3/c1-7-2-4-10(5-3-7,8(14)15)13-6-11-12-9(13)16/h6-7H,2-5H2,1H3,(H,12,16)(H,14,15)
InChIKeyXWLMMFLGQAXUJR-UHFFFAOYSA-N
XLogP0.56
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (CID 107410285) is 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)(n2cn[nH]c2=O)CC1.
What is the InChIKey of 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is XWLMMFLGQAXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7-2-4-10(5-3-7,8(14)15)13-6-11-12-9(13)16/h6-7H,2-5H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 225.25 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107410285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).