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

C10H15N3O2 — CID 63074248

IUPAC4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(n2cncn2)C1
InChIInChI=1S/C10H15N3O2/c1-7-2-3-8(10(14)15)9(4-7)13-6-11-5-12-13/h5-9H,2-4H2,1H3,(H,14,15)
InChIKeyXRHWWRMCMGXUNA-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.34
Rot. Bonds2

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

4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 63074248) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID63074248
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(n2cncn2)C1
InChIInChI=1S/C10H15N3O2/c1-7-2-3-8(10(14)15)9(4-7)13-6-11-5-12-13/h5-9H,2-4H2,1H3,(H,14,15)
InChIKeyXRHWWRMCMGXUNA-UHFFFAOYSA-N
XLogP1.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid (CID 63074248) is 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(n2cncn2)C1.
What is the InChIKey of 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is XRHWWRMCMGXUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-7-2-3-8(10(14)15)9(4-7)13-6-11-5-12-13/h5-9H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 209.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63074248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).