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

C10H15N3O3 — CID 107410371

IUPAC4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2cn[nH]c2=O)CC1
InChIInChI=1S/C10H15N3O3/c14-9(15)8-3-1-7(2-4-8)5-13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15)
InChIKeyZAIHCDSESOCGPT-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.46
Rot. Bonds3

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

4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 107410371) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID107410371
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2cn[nH]c2=O)CC1
InChIInChI=1S/C10H15N3O3/c14-9(15)8-3-1-7(2-4-8)5-13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15)
InChIKeyZAIHCDSESOCGPT-UHFFFAOYSA-N
XLogP0.46
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid (CID 107410371) is 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Cn2cn[nH]c2=O)CC1.
What is the InChIKey of 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZAIHCDSESOCGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c14-9(15)8-3-1-7(2-4-8)5-13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15).
What are the key properties of 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 225.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107410371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).