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

C9H15N3O3 — CID 107410349

IUPAC2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-8(2,6(13)14)9(3,4)12-5-10-11-7(12)15/h5H,1-4H3,(H,11,15)(H,13,14)
InChIKeyZQKBSTXPUKJWLP-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.42
Rot. Bonds3

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

2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (PubChem CID 107410349) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
PubChem CID107410349
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-8(2,6(13)14)9(3,4)12-5-10-11-7(12)15/h5H,1-4H3,(H,11,15)(H,13,14)
InChIKeyZQKBSTXPUKJWLP-UHFFFAOYSA-N
XLogP0.42
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.42
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
3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410255
3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410341
3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410346
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410347
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410373
2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410406
2-ethyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410407
1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 107410414
2-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410418
4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410422
2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410430

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid (CID 107410349) is 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is CC(C)(C(=O)O)C(C)(C)n1cn[nH]c1=O.
What is the InChIKey of 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is ZQKBSTXPUKJWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-8(2,6(13)14)9(3,4)12-5-10-11-7(12)15/h5H,1-4H3,(H,11,15)(H,13,14).
What are the key properties of 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid?
2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 107410349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).