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

C8H13N3O3 — CID 107410418

IUPAC2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
SMILESCCC(C)(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-3-8(2,6(12)13)4-11-5-9-10-7(11)14/h5H,3-4H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyAIJIVUOYAMIGSJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.07
Rot. Bonds4

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

2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid (PubChem CID 107410418) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
PubChem CID107410418
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
SMILESCCC(C)(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-3-8(2,6(12)13)4-11-5-9-10-7(11)14/h5H,3-4H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyAIJIVUOYAMIGSJ-UHFFFAOYSA-N
XLogP0.07
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid (CID 107410418) is 2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid is CCC(C)(Cn1cn[nH]c1=O)C(=O)O.
What is the InChIKey of 2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
The InChIKey is AIJIVUOYAMIGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-3-8(2,6(12)13)4-11-5-9-10-7(11)14/h5H,3-4H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid?
2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.07, 4 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)methyl]butanoic acid is sourced from PubChem (CID 107410418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).