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

C9H15N3O3 — CID 107410422

IUPAC4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-9(2,3)6(4-7(13)14)12-5-10-11-8(12)15/h5-6H,4H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyFIHTWPLHOTVENL-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.63
Rot. Bonds3

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

4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (PubChem CID 107410422) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
PubChem CID107410422
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-9(2,3)6(4-7(13)14)12-5-10-11-8(12)15/h5-6H,4H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyFIHTWPLHOTVENL-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (CID 107410422) is 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is CC(C)(C)C(CC(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The InChIKey is FIHTWPLHOTVENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,3)6(4-7(13)14)12-5-10-11-8(12)15/h5-6H,4H2,1-3H3,(H,11,15)(H,13,14).
What are the key properties of 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is sourced from PubChem (CID 107410422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).