1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one

C22H22N4O2S — CID 8844789

About 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one

1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one (PubChem CID 8844789) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
• PubChem CID: 8844789
• Molecular Formula: C22H22N4O2S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.15
• IUPAC Name: 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
• SMILES: Cc1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2S/c1-16-23-24-22(26(16)14-17-6-3-2-4-7-17)29-15-20(27)18-9-11-19(12-10-18)25-13-5-8-21(25)28/h2-4,6-7,9-12H,5,8,13-15H2,1H3
• InChIKey: XEOQPISBXDSTIG-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one (CID 8844789) is 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one is Cc1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1Cc1ccccc1.

What is the InChIKey of 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one?

The InChIKey is XEOQPISBXDSTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-23-24-22(26(16)14-17-6-3-2-4-7-17)29-15-20(27)18-9-11-19(12-10-18)25-13-5-8-21(25)28/h2-4,6-7,9-12H,5,8,13-15H2,1H3.

What are the key properties of 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one?

1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 406.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8844789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).