1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid

C11H16N4O3 — CID 102775435

IUPAC1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCCc1nc(C(=O)N2CCC(C)C2C(=O)O)n[nH]1
InChIInChI=1S/C11H16N4O3/c1-3-7-12-9(14-13-7)10(16)15-5-4-6(2)8(15)11(17)18/h6,8H,3-5H2,1-2H3,(H,17,18)(H,12,13,14)
InChIKeyMYHTYRUFWSGPQD-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.30
Rot. Bonds3

About 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid

1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775435) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775435
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCCc1nc(C(=O)N2CCC(C)C2C(=O)O)n[nH]1
InChIInChI=1S/C11H16N4O3/c1-3-7-12-9(14-13-7)10(16)15-5-4-6(2)8(15)11(17)18/h6,8H,3-5H2,1-2H3,(H,17,18)(H,12,13,14)
InChIKeyMYHTYRUFWSGPQD-UHFFFAOYSA-N
XLogP0.30
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-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-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102775435) is 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid is CCc1nc(C(=O)N2CCC(C)C2C(=O)O)n[nH]1.
What is the InChIKey of 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is MYHTYRUFWSGPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-3-7-12-9(14-13-7)10(16)15-5-4-6(2)8(15)11(17)18/h6,8H,3-5H2,1-2H3,(H,17,18)(H,12,13,14).
What are the key properties of 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).