2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C24H20BrN5O3S — CID 136758788

About 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 136758788) has the molecular formula C24H20BrN5O3S and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 136758788
• Molecular Formula: C24H20BrN5O3S
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.05
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)ccc1O
• InChI: InChI=1S/C24H20BrN5O3S/c1-33-21-13-16(7-12-20(21)31)14-26-27-22(32)15-34-24-29-28-23(17-5-3-2-4-6-17)30(24)19-10-8-18(25)9-11-19/h2-14,31H,15H2,1H3,(H,27,32)/b26-14-
• InChIKey: XATVUHOPSPRHAQ-WGARJPEWSA-N
• XLogP: 4.65
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 136758788) is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)ccc1O.

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

The InChIKey is XATVUHOPSPRHAQ-WGARJPEWSA-N. The full InChI is InChI=1S/C24H20BrN5O3S/c1-33-21-13-16(7-12-20(21)31)14-26-27-22(32)15-34-24-29-28-23(17-5-3-2-4-6-17)30(24)19-10-8-18(25)9-11-19/h2-14,31H,15H2,1H3,(H,27,32)/b26-14-.

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

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 538.43 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136758788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).