2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid

C7H11N3O3 — CID 107410406

IUPAC2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C)(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C7H11N3O3/c1-7(2,5(11)12)3-10-4-8-9-6(10)13/h4H,3H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyVXUKPMAZRIPKMX-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.32
Rot. Bonds3

About 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid

2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (PubChem CID 107410406) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
PubChem CID107410406
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C)(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C7H11N3O3/c1-7(2,5(11)12)3-10-4-8-9-6(10)13/h4H,3H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyVXUKPMAZRIPKMX-UHFFFAOYSA-N
XLogP-0.32
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 ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 130600669
ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847354
2,2-Dimethyl-3-(4-methyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid
CID 81947272
3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410223
3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410255
2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410297
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
2,2,3-trimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410349
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (CID 107410406) is 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is CC(C)(Cn1cn[nH]c1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is VXUKPMAZRIPKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-7(2,5(11)12)3-10-4-8-9-6(10)13/h4H,3H2,1-2H3,(H,9,13)(H,11,12).
What are the key properties of 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is sourced from PubChem (CID 107410406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).