4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid

C13H20N4O3 — CID 64576166

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-3-13(4-2,12(19)20)7-11(18)16-5-6-17-9-14-15-10(17)8-16/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyCJEBMHXGZXCYLD-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.90
Rot. Bonds5

About 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid (PubChem CID 64576166) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid
PubChem CID64576166
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-3-13(4-2,12(19)20)7-11(18)16-5-6-17-9-14-15-10(17)8-16/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyCJEBMHXGZXCYLD-UHFFFAOYSA-N
XLogP0.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid with MolForge

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Related Compounds

1-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]cyclobutane-1-carboxylic acid
CID 120485648
(3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one
CID 146245113
4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid
CID 54875845
2-Methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 54895552
2,2-Diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid
CID 54895554
1-[2-(3,5-Dimethyl-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 55023445
2-Methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60941606
2,2-Diethyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxobutanoic acid
CID 60941711
1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 62118883
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124520
4-Methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 63124683
4-Methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 63124684

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid (CID 64576166) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N1CCn2cnnc2C1)C(=O)O.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is CJEBMHXGZXCYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-13(4-2,12(19)20)7-11(18)16-5-6-17-9-14-15-10(17)8-16/h9H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 64576166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).