2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid

C7H11N3O3 — CID 136731869

IUPAC2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid
SMILESCC(C(=O)O)C(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H11N3O3/c1-3(4(2)6(11)12)5-8-7(13)10-9-5/h3-4H,1-2H3,(H,11,12)(H2,8,9,10,13)
InChIKeyUXRGZPQAHATREU-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.08
Rot. Bonds3

About 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid

2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 136731869) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid
PubChem CID136731869
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid
SMILESCC(C(=O)O)C(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H11N3O3/c1-3(4(2)6(11)12)5-8-7(13)10-9-5/h3-4H,1-2H3,(H,11,12)(H2,8,9,10,13)
InChIKeyUXRGZPQAHATREU-UHFFFAOYSA-N
XLogP-0.08
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-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

Related Compounds

3-(5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)propanoic acid
CID 135633755
methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate
CID 135634303
2,3-Dimethyl-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 136041589
2-Ethyl-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 136041590
2-(5-Oxo-1,4-dihydro-1,2,4-triazol-3-yl)pentanoic acid
CID 136302194
2-(5-Oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid
CID 136321325
3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982185

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid (CID 136731869) is 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid is CC(C(=O)O)C(C)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is UXRGZPQAHATREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3(4(2)6(11)12)5-8-7(13)10-9-5/h3-4H,1-2H3,(H,11,12)(H2,8,9,10,13).
What are the key properties of 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid?
2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 136731869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).