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

C22H22N4O2S — CID 4855866

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

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4855866) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 4855866
• Molecular Formula: C22H22N4O2S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.15
• IUPAC Name: 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2S/c1-15-12-18(16(2)26(15)13-17-8-5-4-6-9-17)19(27)14-29-22-24-23-21(25(22)3)20-10-7-11-28-20/h4-12H,13-14H2,1-3H3
• InChIKey: KURFYCUGXFWGKD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 65.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4855866) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1Cc1ccccc1.

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

The InChIKey is KURFYCUGXFWGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-12-18(16(2)26(15)13-17-8-5-4-6-9-17)19(27)14-29-22-24-23-21(25(22)3)20-10-7-11-28-20/h4-12H,13-14H2,1-3H3.

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

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 406.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4855866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).