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

C13H20N4O3 — CID 62964043

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

5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 62964043) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid
• PubChem CID: 62964043
• Molecular Formula: C13H20N4O3
• Molecular Weight: 280.33 g/mol
• Exact Mass: 280.15
• IUPAC Name: 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid
• SMILES: CC(CC(=O)O)CC(=O)NC(C)c1nnc2n1CCC2
• InChI: InChI=1S/C13H20N4O3/c1-8(7-12(19)20)6-11(18)14-9(2)13-16-15-10-4-3-5-17(10)13/h8-9H,3-7H2,1-2H3,(H,14,18)(H,19,20)
• InChIKey: WHNBGCCYZBVIAY-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.33
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid (CID 62964043) is 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NC(C)c1nnc2n1CCC2.

What is the InChIKey of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid?

The InChIKey is WHNBGCCYZBVIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(7-12(19)20)6-11(18)14-9(2)13-16-15-10-4-3-5-17(10)13/h8-9H,3-7H2,1-2H3,(H,14,18)(H,19,20).

What are the key properties of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid?

5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62964043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).