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

C11H18N4O3 — CID 106454766

IUPAC1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCCOCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H18N4O3/c1-2-4-18-5-3-14-6-9(7-14)15-8-10(11(16)17)12-13-15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyUTPGDPOHYHEAFM-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.26
Rot. Bonds7

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

1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 106454766) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID106454766
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCCOCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H18N4O3/c1-2-4-18-5-3-14-6-9(7-14)15-8-10(11(16)17)12-13-15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyUTPGDPOHYHEAFM-UHFFFAOYSA-N
XLogP0.26
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 106454766) is 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid is CCCOCCN1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is UTPGDPOHYHEAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-2-4-18-5-3-14-6-9(7-14)15-8-10(11(16)17)12-13-15/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 106454766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).