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

C7H11N3O3 — CID 107410220

IUPAC3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-4(2)5(6(11)12)10-3-8-9-7(10)13/h3-5H,1-2H3,(H,9,13)(H,11,12)
InChIKeyMPYIDSBZUFNFEU-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.15
Rot. Bonds3

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

3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (PubChem CID 107410220) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
PubChem CID107410220
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-4(2)5(6(11)12)10-3-8-9-7(10)13/h3-5H,1-2H3,(H,9,13)(H,11,12)
InChIKeyMPYIDSBZUFNFEU-UHFFFAOYSA-N
XLogP-0.15
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410317
4-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410217
2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410225
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410229
3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410255
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410257
2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410261
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410263
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410280
4-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410294
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410298
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410347

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (CID 107410220) is 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is CC(C)C(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is MPYIDSBZUFNFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-4(2)5(6(11)12)10-3-8-9-7(10)13/h3-5H,1-2H3,(H,9,13)(H,11,12).
What are the key properties of 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 107410220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).