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

C13H20N4O3 — CID 60940365

IUPAC6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid
SMILESCC(NC(=O)CCCCC(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C13H20N4O3/c1-9(13-16-15-10-5-4-8-17(10)13)14-11(18)6-2-3-7-12(19)20/h9H,2-8H2,1H3,(H,14,18)(H,19,20)
InChIKeyBMYIKKRTPFSLSV-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.05
Rot. Bonds7

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

6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid (PubChem CID 60940365) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid
PubChem CID60940365
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid
SMILESCC(NC(=O)CCCCC(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C13H20N4O3/c1-9(13-16-15-10-5-4-8-17(10)13)14-11(18)6-2-3-7-12(19)20/h9H,2-8H2,1H3,(H,14,18)(H,19,20)
InChIKeyBMYIKKRTPFSLSV-UHFFFAOYSA-N
XLogP1.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid (CID 60940365) is 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid is CC(NC(=O)CCCCC(=O)O)c1nnc2n1CCC2.
What is the InChIKey of 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid?
The InChIKey is BMYIKKRTPFSLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(13-16-15-10-5-4-8-17(10)13)14-11(18)6-2-3-7-12(19)20/h9H,2-8H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid?
6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid has a molecular weight of 280.33 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 60940365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).