1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid

C11H18N4O2 — CID 79309450

IUPAC1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
SMILESCCCCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H18N4O2/c1-2-3-4-5-14-6-9(7-14)15-8-10(11(16)17)12-13-15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyLNGKXWDQEUXCPH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.02
Rot. Bonds6

About 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid

1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid (PubChem CID 79309450) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
PubChem CID79309450
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
SMILESCCCCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H18N4O2/c1-2-3-4-5-14-6-9(7-14)15-8-10(11(16)17)12-13-15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyLNGKXWDQEUXCPH-UHFFFAOYSA-N
XLogP1.02
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid (CID 79309450) is 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid is CCCCCN1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid?
The InChIKey is LNGKXWDQEUXCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-2-3-4-5-14-6-9(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-pentylazetidin-3-yl)triazole-4-carboxylic acid?
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 79309450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).