1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H21N5OS — CID 7723555

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7723555) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 7723555
• Molecular Formula: C22H21N5OS
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.15
• IUPAC Name: 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C22H21N5OS/c1-15-12-19(16(2)27(15)13-17-6-4-3-5-7-17)20(28)14-29-22-24-21(25-26-22)18-8-10-23-11-9-18/h3-12H,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: NIBWHZYLZLNRND-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7723555) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)n1Cc1ccccc1.

What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is NIBWHZYLZLNRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-12-19(16(2)27(15)13-17-6-4-3-5-7-17)20(28)14-29-22-24-21(25-26-22)18-8-10-23-11-9-18/h3-12H,13-14H2,1-2H3,(H,24,25,26).

What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 403.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7723555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).