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

C24H22BrN7O2S — CID 17075765

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

2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide (PubChem CID 17075765) has the molecular formula C24H22BrN7O2S and a molecular weight of 552.46 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
• PubChem CID: 17075765
• Molecular Formula: C24H22BrN7O2S
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.07
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
• SMILES: Nn1c(N/N=C/c2ccccc2OCc2ccccc2)nnc1SCC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C24H22BrN7O2S/c25-19-11-5-6-12-20(19)28-22(33)16-35-24-31-30-23(32(24)26)29-27-14-18-10-4-7-13-21(18)34-15-17-8-2-1-3-9-17/h1-14H,15-16,26H2,(H,28,33)(H,29,30)/b27-14+
• InChIKey: JPCRUWZIGOTRHA-MZJWZYIUSA-N
• XLogP: 4.51
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
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-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide (CID 17075765) is 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide is Nn1c(N/N=C/c2ccccc2OCc2ccccc2)nnc1SCC(=O)Nc1ccccc1Br.

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

The InChIKey is JPCRUWZIGOTRHA-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22BrN7O2S/c25-19-11-5-6-12-20(19)28-22(33)16-35-24-31-30-23(32(24)26)29-27-14-18-10-4-7-13-21(18)34-15-17-8-2-1-3-9-17/h1-14H,15-16,26H2,(H,28,33)(H,29,30)/b27-14+.

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

2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide has a molecular weight of 552.46 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 17075765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).