2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid

C9H15N3O3 — CID 107410407

IUPAC2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
SMILESCCC(CC)(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C9H15N3O3/c1-3-9(4-2,7(13)14)5-12-6-10-11-8(12)15/h6H,3-5H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyLHEOCZZNQCKCTR-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.46
Rot. Bonds5

About 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid

2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid (PubChem CID 107410407) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
PubChem CID107410407
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
SMILESCCC(CC)(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C9H15N3O3/c1-3-9(4-2,7(13)14)5-12-6-10-11-8(12)15/h6H,3-5H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyLHEOCZZNQCKCTR-UHFFFAOYSA-N
XLogP0.46
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic 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 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid (CID 107410407) is 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid is CCC(CC)(Cn1cn[nH]c1=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The InChIKey is LHEOCZZNQCKCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-9(4-2,7(13)14)5-12-6-10-11-8(12)15/h6H,3-5H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid is sourced from PubChem (CID 107410407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).