2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide

C21H21BrN6O4S — CID 6884558

About 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide

2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 6884558) has the molecular formula C21H21BrN6O4S and a molecular weight of 533.41 g/mol. Its IUPAC name is 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 6884558
• Molecular Formula: C21H21BrN6O4S
• Molecular Weight: 533.41 g/mol
• Exact Mass: 532.05
• IUPAC Name: 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CSc2nnc(-c3cccc(Br)c3)n2C)ccc1OCC(N)=O
• InChI: InChI=1S/C21H21BrN6O4S/c1-28-20(14-4-3-5-15(22)9-14)26-27-21(28)33-12-19(30)25-24-10-13-6-7-16(17(8-13)31-2)32-11-18(23)29/h3-10H,11-12H2,1-2H3,(H2,23,29)(H,25,30)/b24-10+
• InChIKey: FGXGINZXEXWSDR-YSURURNPSA-N
• XLogP: 2.36
• TPSA: 133.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.41
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide (CID 6884558) is 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=N/NC(=O)CSc2nnc(-c3cccc(Br)c3)n2C)ccc1OCC(N)=O.

What is the InChIKey of 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide?

The InChIKey is FGXGINZXEXWSDR-YSURURNPSA-N. The full InChI is InChI=1S/C21H21BrN6O4S/c1-28-20(14-4-3-5-15(22)9-14)26-27-21(28)33-12-19(30)25-24-10-13-6-7-16(17(8-13)31-2)32-11-18(23)29/h3-10H,11-12H2,1-2H3,(H2,23,29)(H,25,30)/b24-10+.

What are the key properties of 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide?

2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 533.41 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 6884558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).