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

C7H11N3O3 — CID 107410430

IUPAC2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C(=O)O)C(C)n1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-4(6(11)12)5(2)10-3-8-9-7(10)13/h3-5H,1-2H3,(H,9,13)(H,11,12)
InChIKeySNERYPTYKABDMD-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.15
Rot. Bonds3

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

2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (PubChem CID 107410430) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
PubChem CID107410430
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C(=O)O)C(C)n1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-4(6(11)12)5(2)10-3-8-9-7(10)13/h3-5H,1-2H3,(H,9,13)(H,11,12)
InChIKeySNERYPTYKABDMD-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (CID 107410430) is 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is CC(C(=O)O)C(C)n1cn[nH]c1=O.
What is the InChIKey of 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is SNERYPTYKABDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-4(6(11)12)5(2)10-3-8-9-7(10)13/h3-5H,1-2H3,(H,9,13)(H,11,12).
What are the key properties of 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
2-methyl-3-(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 2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 107410430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).