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

C13H16N4O3 — CID 79316721

IUPAC1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC(c1ccco1)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C13H16N4O3/c1-2-11(12-4-3-5-20-12)16-6-9(7-16)17-8-10(13(18)19)14-15-17/h3-5,8-9,11H,2,6-7H2,1H3,(H,18,19)
InChIKeyKICJTOVRGALKCP-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.58
Rot. Bonds5

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

1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79316721) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79316721
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCC(c1ccco1)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C13H16N4O3/c1-2-11(12-4-3-5-20-12)16-6-9(7-16)17-8-10(13(18)19)14-15-17/h3-5,8-9,11H,2,6-7H2,1H3,(H,18,19)
InChIKeyKICJTOVRGALKCP-UHFFFAOYSA-N
XLogP1.58
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1-thiophen-2-ylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316642
1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310444
1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316563
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-(furan-2-yl)propyl]-4-methylpiperidine-4-carboxylic acid
CID 65064562
1-[1-[propan-2-yl(propyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309397
1-[1-(methylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 114806601
1-[1-[2-(ethylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311995
1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308948
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79316721) is 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid is CCC(c1ccco1)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is KICJTOVRGALKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-11(12-4-3-5-20-12)16-6-9(7-16)17-8-10(13(18)19)14-15-17/h3-5,8-9,11H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(furan-2-yl)propyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79316721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).