1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid

C14H22N4O2 — CID 79308948

IUPAC1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC1CCCCC1N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C14H22N4O2/c1-2-10-5-3-4-6-13(10)17-7-11(8-17)18-9-12(14(19)20)15-16-18/h9-11,13H,2-8H2,1H3,(H,19,20)
InChIKeyIBMQXKIFZFUYFK-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.80
Rot. Bonds4

About 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79308948) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79308948
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC1CCCCC1N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C14H22N4O2/c1-2-10-5-3-4-6-13(10)17-7-11(8-17)18-9-12(14(19)20)15-16-18/h9-11,13H,2-8H2,1H3,(H,19,20)
InChIKeyIBMQXKIFZFUYFK-UHFFFAOYSA-N
XLogP1.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-propylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309425
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316647
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[1-[cyclopentyl(methyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309643
1-[1-(3-cyclopentylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 75356198
1-[1-(1-ethyl-2,5-dioxopyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311498
1-[1-[2-(1-methylpiperidin-2-yl)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310159
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-(1,5-dimethylpyrrolidin-3-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 81467755

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79308948) is 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid is CCC1CCCCC1N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is IBMQXKIFZFUYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-10-5-3-4-6-13(10)17-7-11(8-17)18-9-12(14(19)20)15-16-18/h9-11,13H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 278.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79308948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).