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

C24H20ClN5O4S — CID 38113725

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

2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide (PubChem CID 38113725) has the molecular formula C24H20ClN5O4S and a molecular weight of 509.98 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
• PubChem CID: 38113725
• Molecular Formula: C24H20ClN5O4S
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.09
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H20ClN5O4S/c1-34-21-12-11-16(13-20(21)30(32)33)14-26-22(31)15-35-24-28-27-23(18-9-5-6-10-19(18)25)29(24)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,31)
• InChIKey: LNVDAIUGBDSKOQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide (CID 38113725) is 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1[N+](=O)[O-].

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

The InChIKey is LNVDAIUGBDSKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4S/c1-34-21-12-11-16(13-20(21)30(32)33)14-26-22(31)15-35-24-28-27-23(18-9-5-6-10-19(18)25)29(24)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,31).

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

2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide has a molecular weight of 509.98 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 38113725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).