2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

C23H23ClN6O3S — CID 46607506

About 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (PubChem CID 46607506) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
• PubChem CID: 46607506
• Molecular Formula: C23H23ClN6O3S
• Molecular Weight: 499.00 g/mol
• Exact Mass: 498.12
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
• SMILES: CCC1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)C1=O
• InChI: InChI=1S/C23H23ClN6O3S/c1-4-23(3)20(32)30(21(33)25-23)28-18(31)13-34-22-27-26-19(15-7-9-16(24)10-8-15)29(22)17-11-5-14(2)6-12-17/h5-12H,4,13H2,1-3H3,(H,25,33)(H,28,31)
• InChIKey: CJMOPZVBJLYGND-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.00
LogP ≤ 5	3.74
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-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (CID 46607506) is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide is CCC1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)C1=O.

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

The InChIKey is CJMOPZVBJLYGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-4-23(3)20(32)30(21(33)25-23)28-18(31)13-34-22-27-26-19(15-7-9-16(24)10-8-15)29(22)17-11-5-14(2)6-12-17/h5-12H,4,13H2,1-3H3,(H,25,33)(H,28,31).

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

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide has a molecular weight of 499.00 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide is sourced from PubChem (CID 46607506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).