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

C24H19ClN6O3S — CID 3264518

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide (PubChem CID 3264518) has the molecular formula C24H19ClN6O3S and a molecular weight of 506.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 3264518
• Molecular Formula: C24H19ClN6O3S
• Molecular Weight: 506.98 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H19ClN6O3S/c1-16(17-7-11-21(12-8-17)31(33)34)26-27-22(32)15-35-24-29-28-23(18-5-3-2-4-6-18)30(24)20-13-9-19(25)10-14-20/h2-14H,15H2,1H3,(H,27,32)
• InChIKey: CADLITMJYFDJMF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide (CID 3264518) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CADLITMJYFDJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O3S/c1-16(17-7-11-21(12-8-17)31(33)34)26-27-22(32)15-35-24-29-28-23(18-5-3-2-4-6-18)30(24)20-13-9-19(25)10-14-20/h2-14H,15H2,1H3,(H,27,32).

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 506.98 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3264518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).