1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone

C20H26N4O — CID 166189095

About 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone

1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone (PubChem CID 166189095) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
• PubChem CID: 166189095
• Molecular Formula: C20H26N4O
• Molecular Weight: 338.45 g/mol
• Exact Mass: 338.21
• IUPAC Name: 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
• SMILES: Cc1ccc(C)c(CC(=O)N2CCCC(c3nnc4n3CCC4)C2)c1
• InChI: InChI=1S/C20H26N4O/c1-14-7-8-15(2)17(11-14)12-19(25)23-9-3-5-16(13-23)20-22-21-18-6-4-10-24(18)20/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3
• InChIKey: GHYUSSVAJRYYJJ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.45
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?

The IUPAC name of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone (CID 166189095) is 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone.

What is the SMILES notation for 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?

The canonical SMILES for 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(CC(=O)N2CCCC(c3nnc4n3CCC4)C2)c1.

What is the InChIKey of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?

The InChIKey is GHYUSSVAJRYYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-7-8-15(2)17(11-14)12-19(25)23-9-3-5-16(13-23)20-22-21-18-6-4-10-24(18)20/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3.

What are the key properties of 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?

1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 166189095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).