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

C25H22BrN5O2S — CID 4202227

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 4202227) has the molecular formula C25H22BrN5O2S and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
• PubChem CID: 4202227
• Molecular Formula: C25H22BrN5O2S
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.07
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
• SMILES: CCC(=NNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(O)cc1
• InChI: InChI=1S/C25H22BrN5O2S/c1-2-22(17-10-14-21(32)15-11-17)27-28-23(33)16-34-25-30-29-24(18-8-12-19(26)13-9-18)31(25)20-6-4-3-5-7-20/h3-15,32H,2,16H2,1H3,(H,28,33)
• InChIKey: PGFJGPJQNUQVKV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 4202227) is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.

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

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

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

The InChIKey is PGFJGPJQNUQVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O2S/c1-2-22(17-10-14-21(32)15-11-17)27-28-23(33)16-34-25-30-29-24(18-8-12-19(26)13-9-18)31(25)20-6-4-3-5-7-20/h3-15,32H,2,16H2,1H3,(H,28,33).

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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 536.46 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxyphenyl)propylideneamino]acetamide is sourced from PubChem (CID 4202227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).