3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid

C8H13N3O3 — CID 107410317

IUPAC3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-8(2,3)5(6(12)13)11-4-9-10-7(11)14/h4-5H,1-3H3,(H,10,14)(H,12,13)
InChIKeyYIXXYKFUVGFYOM-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.24
Rot. Bonds2

About 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid

3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (PubChem CID 107410317) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
PubChem CID107410317
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-8(2,3)5(6(12)13)11-4-9-10-7(11)14/h4-5H,1-3H3,(H,10,14)(H,12,13)
InChIKeyYIXXYKFUVGFYOM-UHFFFAOYSA-N
XLogP0.24
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)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 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (CID 107410317) is 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is CC(C)(C)C(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is YIXXYKFUVGFYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-8(2,3)5(6(12)13)11-4-9-10-7(11)14/h4-5H,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 107410317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).