1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid

C14H22N4O2 — CID 79316647

IUPAC1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC1(C)CCCC(N2CC(n3cc(C(=O)O)nn3)C2)C1
InChIInChI=1S/C14H22N4O2/c1-14(2)5-3-4-10(6-14)17-7-11(8-17)18-9-12(13(19)20)15-16-18/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyCUKQAIZZLDYFKR-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.80
Rot. Bonds3

About 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79316647) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79316647
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC1(C)CCCC(N2CC(n3cc(C(=O)O)nn3)C2)C1
InChIInChI=1S/C14H22N4O2/c1-14(2)5-3-4-10(6-14)17-7-11(8-17)18-9-12(13(19)20)15-16-18/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyCUKQAIZZLDYFKR-UHFFFAOYSA-N
XLogP1.80
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79316647) is 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid is CC1(C)CCCC(N2CC(n3cc(C(=O)O)nn3)C2)C1.
What is the InChIKey of 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is CUKQAIZZLDYFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-14(2)5-3-4-10(6-14)17-7-11(8-17)18-9-12(13(19)20)15-16-18/h9-11H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 278.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79316647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).