N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N8O4S — CID 17074739

About N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17074739) has the molecular formula C20H22N8O4S and a molecular weight of 470.52 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17074739
• Molecular Formula: C20H22N8O4S
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)cc1O
• InChI: InChI=1S/C20H22N8O4S/c1-12(29)23-14-4-3-5-15(9-14)24-18(31)11-33-20-27-26-19(28(20)21)25-22-10-13-6-7-17(32-2)16(30)8-13/h3-10,30H,11,21H2,1-2H3,(H,23,29)(H,24,31)(H,25,26)/b22-10+
• InChIKey: WYFHEZZWRNJCIR-LSHDLFTRSA-N
• XLogP: 1.84
• TPSA: 168.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17074739) is N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)cc1O.

What is the InChIKey of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is WYFHEZZWRNJCIR-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H22N8O4S/c1-12(29)23-14-4-3-5-15(9-14)24-18(31)11-33-20-27-26-19(28(20)21)25-22-10-13-6-7-17(32-2)16(30)8-13/h3-10,30H,11,21H2,1-2H3,(H,23,29)(H,24,31)(H,25,26)/b22-10+.

What are the key properties of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.52 g/mol, XLogP of 1.84, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17074739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).