1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid

C12H18N4O3 — CID 113421019

IUPAC1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCCC1CC(=O)N(CCn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H18N4O3/c1-2-3-9-6-11(17)15(7-9)4-5-16-8-10(12(18)19)13-14-16/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyMUBAKWSKUXMZOC-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.62
Rot. Bonds6

About 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 113421019) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID113421019
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCCC1CC(=O)N(CCn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H18N4O3/c1-2-3-9-6-11(17)15(7-9)4-5-16-8-10(12(18)19)13-14-16/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyMUBAKWSKUXMZOC-UHFFFAOYSA-N
XLogP0.62
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid (CID 113421019) is 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid is CCCC1CC(=O)N(CCn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is MUBAKWSKUXMZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-3-9-6-11(17)15(7-9)4-5-16-8-10(12(18)19)13-14-16/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 113421019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).