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

C22H16ClN5O3S — CID 1022795

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

N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1022795) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1022795
• Molecular Formula: C22H16ClN5O3S
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.07
• IUPAC Name: N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H16ClN5O3S/c23-16-9-11-17(12-10-16)24-20(29)14-32-22-26-25-21(27(22)18-6-2-1-3-7-18)15-5-4-8-19(13-15)28(30)31/h1-13H,14H2,(H,24,29)
• InChIKey: YLUWAEQIRZCJJX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.92
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1022795) is N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccc(Cl)cc1.

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

The InChIKey is YLUWAEQIRZCJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c23-16-9-11-17(12-10-16)24-20(29)14-32-22-26-25-21(27(22)18-6-2-1-3-7-18)15-5-4-8-19(13-15)28(30)31/h1-13H,14H2,(H,24,29).

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

N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.92 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1022795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).