2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

C20H20Cl2N4O2S — CID 41232336

About 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 41232336) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 41232336
• Molecular Formula: C20H20Cl2N4O2S
• Molecular Weight: 451.38 g/mol
• Exact Mass: 450.07
• IUPAC Name: 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
• InChI: InChI=1S/C20H20Cl2N4O2S/c1-28-11-5-10-23-18(27)13-29-20-25-24-19(16-9-8-14(21)12-17(16)22)26(20)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,27)
• InChIKey: CEOROADJVYWXIJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 41232336) is 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1.

What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The InChIKey is CEOROADJVYWXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-28-11-5-10-23-18(27)13-29-20-25-24-19(16-9-8-14(21)12-17(16)22)26(20)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,27).

What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 451.38 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 41232336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).