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

C11H18N4O3 — CID 79309451

IUPAC1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)OCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H18N4O3/c1-8(2)18-4-3-14-5-9(6-14)15-7-10(11(16)17)12-13-15/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyYARVKDZPIFQWQU-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.26
Rot. Bonds6

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

1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309451) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309451
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)OCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H18N4O3/c1-8(2)18-4-3-14-5-9(6-14)15-7-10(11(16)17)12-13-15/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyYARVKDZPIFQWQU-UHFFFAOYSA-N
XLogP0.26
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106454766
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309694
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135
1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309455
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310197
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316563
1-[1-[2-(methoxycarbonylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310941
1-[1-[2-(1-methylpiperidin-2-yl)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310159

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79309451) is 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid is CC(C)OCCN1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is YARVKDZPIFQWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(2)18-4-3-14-5-9(6-14)15-7-10(11(16)17)12-13-15/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).