2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

C22H22N6O3S — CID 41215194

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (PubChem CID 41215194) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
• PubChem CID: 41215194
• Molecular Formula: C22H22N6O3S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.15
• IUPAC Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
• SMILES: Cc1nnc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)n1Cc1ccccc1
• InChI: InChI=1S/C22H22N6O3S/c1-15-24-25-21(27(15)13-16-9-5-3-6-10-16)32-14-18(29)26-28-19(30)22(2,23-20(28)31)17-11-7-4-8-12-17/h3-12H,13-14H2,1-2H3,(H,23,31)(H,26,29)/t22-/m0/s1
• InChIKey: AKCSFPZVWVPPJC-QFIPXVFZSA-N
• XLogP: 2.23
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (CID 41215194) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.

What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is Cc1nnc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)n1Cc1ccccc1.

What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The InChIKey is AKCSFPZVWVPPJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-15-24-25-21(27(15)13-16-9-5-3-6-10-16)32-14-18(29)26-28-19(30)22(2,23-20(28)31)17-11-7-4-8-12-17/h3-12H,13-14H2,1-2H3,(H,23,31)(H,26,29)/t22-/m0/s1.

What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide has a molecular weight of 450.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is sourced from PubChem (CID 41215194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).