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

C9H15N3O3 — CID 45095113

IUPAC3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid
SMILESCCc1nn(CCC(=O)O)c(=O)n1CC
InChIInChI=1S/C9H15N3O3/c1-3-7-10-12(6-5-8(13)14)9(15)11(7)4-2/h3-6H2,1-2H3,(H,13,14)
InChIKeyILUMLMCEUABZET-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.10
Rot. Bonds5

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

3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 45095113) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid
PubChem CID45095113
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid
SMILESCCc1nn(CCC(=O)O)c(=O)n1CC
InChIInChI=1S/C9H15N3O3/c1-3-7-10-12(6-5-8(13)14)9(15)11(7)4-2/h3-6H2,1-2H3,(H,13,14)
InChIKeyILUMLMCEUABZET-UHFFFAOYSA-N
XLogP0.10
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid (CID 45095113) is 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid is CCc1nn(CCC(=O)O)c(=O)n1CC.
What is the InChIKey of 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is ILUMLMCEUABZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-7-10-12(6-5-8(13)14)9(15)11(7)4-2/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid?
3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 45095113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).