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

C6H9N3O3 — CID 107410280

IUPAC2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C)(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-6(2,4(10)11)9-3-7-8-5(9)12/h3H,1-2H3,(H,8,12)(H,10,11)
InChIKeyMXIMCWSNZPMMBW-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.61
Rot. Bonds2

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

2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (PubChem CID 107410280) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
PubChem CID107410280
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C)(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-6(2,4(10)11)9-3-7-8-5(9)12/h3H,1-2H3,(H,8,12)(H,10,11)
InChIKeyMXIMCWSNZPMMBW-UHFFFAOYSA-N
XLogP-0.61
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410372
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410220
2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410225
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410257
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410263
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopropane-1-carboxylic acid
CID 107410354
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410373
2-ethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410374

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (CID 107410280) is 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is CC(C)(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is MXIMCWSNZPMMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-6(2,4(10)11)9-3-7-8-5(9)12/h3H,1-2H3,(H,8,12)(H,10,11).
What are the key properties of 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 171.16 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is sourced from PubChem (CID 107410280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).