2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide

C24H27Cl2N5O2S — CID 42742487

About 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 42742487) has the molecular formula C24H27Cl2N5O2S and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 42742487
• Molecular Formula: C24H27Cl2N5O2S
• Molecular Weight: 520.49 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)NCCCN3CCOCC3)n2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C24H27Cl2N5O2S/c1-17-3-5-18(6-4-17)23-28-29-24(31(23)19-7-8-20(25)21(26)15-19)34-16-22(32)27-9-2-10-30-11-13-33-14-12-30/h3-8,15H,2,9-14,16H2,1H3,(H,27,32)
• InChIKey: QOHPITMNYRMKNK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 42742487) is 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide.

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

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)NCCCN3CCOCC3)n2-c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is QOHPITMNYRMKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2S/c1-17-3-5-18(6-4-17)23-28-29-24(31(23)19-7-8-20(25)21(26)15-19)34-16-22(32)27-9-2-10-30-11-13-33-14-12-30/h3-8,15H,2,9-14,16H2,1H3,(H,27,32).

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

2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 520.49 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 42742487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).