2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

C24H18ClN5O5S — CID 3127739

About 2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 3127739) has the molecular formula C24H18ClN5O5S and a molecular weight of 523.96 g/mol. Its IUPAC name is 2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
• PubChem CID: 3127739
• Molecular Formula: C24H18ClN5O5S
• Molecular Weight: 523.96 g/mol
• Exact Mass: 523.07
• IUPAC Name: 2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C24H18ClN5O5S/c1-35-20-13-18(30(33)34)10-11-19(20)26-21(31)14-36-24-27-22(15-6-3-2-4-7-15)28-29(24)23(32)16-8-5-9-17(25)12-16/h2-13H,14H2,1H3,(H,26,31)
• InChIKey: IQSCISGSWCLIIA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.96
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 3127739) is 2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccc(Cl)c1.

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

The InChIKey is IQSCISGSWCLIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O5S/c1-35-20-13-18(30(33)34)10-11-19(20)26-21(31)14-36-24-27-22(15-6-3-2-4-7-15)28-29(24)23(32)16-8-5-9-17(25)12-16/h2-13H,14H2,1H3,(H,26,31).

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

2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 523.96 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-chlorobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 3127739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).