1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid

C13H21N3O3 — CID 43151031

IUPAC1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
SMILESCCC1CCCCC1OCCn1cc(C(=O)O)nn1
InChIInChI=1S/C13H21N3O3/c1-2-10-5-3-4-6-12(10)19-8-7-16-9-11(13(17)18)14-15-16/h9-10,12H,2-8H2,1H3,(H,17,18)
InChIKeyKWNZLWYBWUCMDR-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.96
Rot. Bonds6

About 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid

1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid (PubChem CID 43151031) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
PubChem CID43151031
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
SMILESCCC1CCCCC1OCCn1cc(C(=O)O)nn1
InChIInChI=1S/C13H21N3O3/c1-2-10-5-3-4-6-12(10)19-8-7-16-9-11(13(17)18)14-15-16/h9-10,12H,2-8H2,1H3,(H,17,18)
InChIKeyKWNZLWYBWUCMDR-UHFFFAOYSA-N
XLogP1.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid (CID 43151031) is 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid is CCC1CCCCC1OCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid?
The InChIKey is KWNZLWYBWUCMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-10-5-3-4-6-12(10)19-8-7-16-9-11(13(17)18)14-15-16/h9-10,12H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid?
1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylcyclohexyl)oxyethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43151031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).