2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid

C10H16N4O3 — CID 63666243

IUPAC2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
SMILESCCC(CC)(CC(=O)Nc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-3-10(4-2,8(16)17)5-7(15)13-9-11-6-12-14-9/h6H,3-5H2,1-2H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyKPUPTUMXGMVJSX-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.02
Rot. Bonds6

About 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid

2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid (PubChem CID 63666243) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
PubChem CID63666243
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
SMILESCCC(CC)(CC(=O)Nc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-3-10(4-2,8(16)17)5-7(15)13-9-11-6-12-14-9/h6H,3-5H2,1-2H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyKPUPTUMXGMVJSX-UHFFFAOYSA-N
XLogP1.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid (CID 63666243) is 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid is CCC(CC)(CC(=O)Nc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The InChIKey is KPUPTUMXGMVJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-10(4-2,8(16)17)5-7(15)13-9-11-6-12-14-9/h6H,3-5H2,1-2H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid has a molecular weight of 240.26 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid is sourced from PubChem (CID 63666243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).