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

C11H17N3O2 — CID 63074249

IUPAC4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(n2cncn2)C1
InChIInChI=1S/C11H17N3O2/c1-2-8-3-4-9(11(15)16)10(5-8)14-7-12-6-13-14/h6-10H,2-5H2,1H3,(H,15,16)
InChIKeyKLHAXIKJCMPPNI-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.73
Rot. Bonds3

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

4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 63074249) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID63074249
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(n2cncn2)C1
InChIInChI=1S/C11H17N3O2/c1-2-8-3-4-9(11(15)16)10(5-8)14-7-12-6-13-14/h6-10H,2-5H2,1H3,(H,15,16)
InChIKeyKLHAXIKJCMPPNI-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
CID 63074248
cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
CID 95008016
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 64579091
2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 103540460
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63068626
2-(2,3-dimethylpiperidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 55146133
2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63074579
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63067084
4-ethyl-2-(4-ethyl-3-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 63620374
4-ethyl-2-(2-ethylpyrazol-3-yl)cyclohexane-1-carboxylic acid
CID 81021302
4-ethyl-2-(5-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 113297402
4-ethyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexane-1-carboxylic acid
CID 79935356

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid (CID 63074249) is 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(n2cncn2)C1.
What is the InChIKey of 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KLHAXIKJCMPPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-2-8-3-4-9(11(15)16)10(5-8)14-7-12-6-13-14/h6-10H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid?
4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63074249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).