2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide

C24H20Cl3N5O2S — CID 3141024

About 2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide

2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 3141024) has the molecular formula C24H20Cl3N5O2S and a molecular weight of 548.88 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
• PubChem CID: 3141024
• Molecular Formula: C24H20Cl3N5O2S
• Molecular Weight: 548.88 g/mol
• Exact Mass: 547.04
• IUPAC Name: 2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
• SMILES: COc1ccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C24H20Cl3N5O2S/c1-34-19-8-6-17(7-9-19)28-13-22-30-31-24(32(22)18-4-2-3-15(25)11-18)35-14-23(33)29-21-12-16(26)5-10-20(21)27/h2-12,28H,13-14H2,1H3,(H,29,33)
• InChIKey: OXDSRMGPXBAHNR-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.88
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (CID 3141024) is 2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is COc1ccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2cccc(Cl)c2)cc1.

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

The InChIKey is OXDSRMGPXBAHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3N5O2S/c1-34-19-8-6-17(7-9-19)28-13-22-30-31-24(32(22)18-4-2-3-15(25)11-18)35-14-23(33)29-21-12-16(26)5-10-20(21)27/h2-12,28H,13-14H2,1H3,(H,29,33).

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

2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 548.88 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 3141024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).