4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid

C11H16N4O3 — CID 54868264

IUPAC4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CCC(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C11H16N4O3/c1-7(12-9(16)4-5-10(17)18)11-14-13-8-3-2-6-15(8)11/h7H,2-6H2,1H3,(H,12,16)(H,17,18)
InChIKeyYDTZYZCEMPKRFB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.27
Rot. Bonds5

About 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid

4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 54868264) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid
PubChem CID54868264
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)CCC(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C11H16N4O3/c1-7(12-9(16)4-5-10(17)18)11-14-13-8-3-2-6-15(8)11/h7H,2-6H2,1H3,(H,12,16)(H,17,18)
InChIKeyYDTZYZCEMPKRFB-UHFFFAOYSA-N
XLogP0.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid (CID 54868264) is 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid is CC(NC(=O)CCC(=O)O)c1nnc2n1CCC2.
What is the InChIKey of 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is YDTZYZCEMPKRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7(12-9(16)4-5-10(17)18)11-14-13-8-3-2-6-15(8)11/h7H,2-6H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid?
4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54868264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).