4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H20N4O3 — CID 64575203

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-9(2)13(3,12(19)20)6-11(18)16-4-5-17-8-14-15-10(17)7-16/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyJZLWNKSLTZTFJG-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.76
Rot. Bonds4

About 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 64575203) 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-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID64575203
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-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-9(2)13(3,12(19)20)6-11(18)16-4-5-17-8-14-15-10(17)7-16/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyJZLWNKSLTZTFJG-UHFFFAOYSA-N
XLogP0.76
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.76
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-methyl-4-oxo-2-propan-2-ylbutanoic 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
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
4-Methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 63124683
4-Ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 63127343
2-Methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 63332428
2-methyl-4-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 64512953

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-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 64575203) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(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-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is JZLWNKSLTZTFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(2)13(3,12(19)20)6-11(18)16-4-5-17-8-14-15-10(17)7-16/h8-9H,4-7H2,1-3H3,(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-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.76, 4 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-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 64575203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).