2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid

C13H22N4O3 — CID 60941711

IUPAC2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC(C)c1nncn1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-13(6-2,12(19)20)7-10(18)15-9(3)11-16-14-8-17(11)4/h8-9H,5-7H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyRFVUVKYFHWDPCL-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.27
Rot. Bonds7

About 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid

2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 60941711) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid
PubChem CID60941711
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC(C)c1nncn1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-13(6-2,12(19)20)7-10(18)15-9(3)11-16-14-8-17(11)4/h8-9H,5-7H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyRFVUVKYFHWDPCL-UHFFFAOYSA-N
XLogP1.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid (CID 60941711) is 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NC(C)c1nncn1C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is RFVUVKYFHWDPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-13(6-2,12(19)20)7-10(18)15-9(3)11-16-14-8-17(11)4/h8-9H,5-7H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 60941711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).