2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide

C21H24BrN7OS — CID 17048349

About 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (PubChem CID 17048349) has the molecular formula C21H24BrN7OS and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
• PubChem CID: 17048349
• Molecular Formula: C21H24BrN7OS
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.09
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
• SMILES: CCC(C)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)n2N)cc1
• InChI: InChI=1S/C21H24BrN7OS/c1-3-14(2)16-7-9-18(10-8-16)25-19(30)13-31-21-28-27-20(29(21)23)26-24-12-15-5-4-6-17(22)11-15/h4-12,14H,3,13,23H2,1-2H3,(H,25,30)(H,26,27)/b24-12+
• InChIKey: ZRVHTHQTPIRZQN-WYMPLXKRSA-N
• XLogP: 4.44
• TPSA: 110.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (CID 17048349) is 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide is CCC(C)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)n2N)cc1.

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

The InChIKey is ZRVHTHQTPIRZQN-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H24BrN7OS/c1-3-14(2)16-7-9-18(10-8-16)25-19(30)13-31-21-28-27-20(29(21)23)26-24-12-15-5-4-6-17(22)11-15/h4-12,14H,3,13,23H2,1-2H3,(H,25,30)(H,26,27)/b24-12+.

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

2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide has a molecular weight of 502.44 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide is sourced from PubChem (CID 17048349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).