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

C10H15N3O2 — CID 62267893

IUPAC3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(n2cnnc2)C1
InChIInChI=1S/C10H15N3O2/c1-8-3-2-4-10(5-8,9(14)15)13-6-11-12-7-13/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyRXZATOWRYDAANL-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.27
Rot. Bonds2

About 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid

3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 62267893) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
PubChem CID62267893
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(n2cnnc2)C1
InChIInChI=1S/C10H15N3O2/c1-8-3-2-4-10(5-8,9(14)15)13-6-11-12-7-13/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyRXZATOWRYDAANL-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (CID 62267893) is 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is CC1CCCC(C(=O)O)(n2cnnc2)C1.
What is the InChIKey of 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is RXZATOWRYDAANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-8-3-2-4-10(5-8,9(14)15)13-6-11-12-7-13/h6-8H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid?
3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 209.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62267893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).