1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C11H16N4O3 — CID 50952472

IUPAC1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCn1cnnc1CCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H16N4O3/c1-2-14-7-12-13-9(14)3-4-15-6-8(11(17)18)5-10(15)16/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyUEPYVMZABDECHU-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.23
Rot. Bonds5

About 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50952472) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50952472
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCn1cnnc1CCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H16N4O3/c1-2-14-7-12-13-9(14)3-4-15-6-8(11(17)18)5-10(15)16/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyUEPYVMZABDECHU-UHFFFAOYSA-N
XLogP-0.23
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50952472) is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is CCn1cnnc1CCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UEPYVMZABDECHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-14-7-12-13-9(14)3-4-15-6-8(11(17)18)5-10(15)16/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50952472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).