2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

C22H21ClN6O3S — CID 55401683

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide (PubChem CID 55401683) has the molecular formula C22H21ClN6O3S and a molecular weight of 484.97 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• PubChem CID: 55401683
• Molecular Formula: C22H21ClN6O3S
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.11
• IUPAC Name: 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• SMILES: CCC1(c2ccccc2)NC(=O)N(NC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)C1=O
• InChI: InChI=1S/C22H21ClN6O3S/c1-3-22(15-7-5-4-6-8-15)19(31)29(20(32)25-22)27-18(30)12-33-21-26-24-13-28(21)16-10-9-14(2)17(23)11-16/h4-11,13H,3,12H2,1-2H3,(H,25,32)(H,27,30)
• InChIKey: VLGZCBZLWDRFSR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	3.21
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-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide (CID 55401683) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide.

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

The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide is CCC1(c2ccccc2)NC(=O)N(NC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)C1=O.

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

The InChIKey is VLGZCBZLWDRFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3S/c1-3-22(15-7-5-4-6-8-15)19(31)29(20(32)25-22)27-18(30)12-33-21-26-24-13-28(21)16-10-9-14(2)17(23)11-16/h4-11,13H,3,12H2,1-2H3,(H,25,32)(H,27,30).

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

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide has a molecular weight of 484.97 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 55401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).