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

C24H19BrFN5OS — CID 3787047

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide (PubChem CID 3787047) has the molecular formula C24H19BrFN5OS and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
• PubChem CID: 3787047
• Molecular Formula: C24H19BrFN5OS
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.05
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C24H19BrFN5OS/c1-16(17-9-13-20(26)14-10-17)27-28-22(32)15-33-24-30-29-23(18-7-11-19(25)12-8-18)31(24)21-5-3-2-4-6-21/h2-14H,15H2,1H3,(H,28,32)
• InChIKey: PVWMVBQCRFDMFY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide (CID 3787047) is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(F)cc1.

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

The InChIKey is PVWMVBQCRFDMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN5OS/c1-16(17-9-13-20(26)14-10-17)27-28-22(32)15-33-24-30-29-23(18-7-11-19(25)12-8-18)31(24)21-5-3-2-4-6-21/h2-14H,15H2,1H3,(H,28,32).

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide has a molecular weight of 524.42 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3787047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).