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

C23H20BrN7O2S — CID 17048467

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

2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 17048467) has the molecular formula C23H20BrN7O2S and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• PubChem CID: 17048467
• Molecular Formula: C23H20BrN7O2S
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.06
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• SMILES: Nn1c(N/N=C/c2cccc(Oc3ccccc3)c2)nnc1SCC(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C23H20BrN7O2S/c24-17-7-5-8-18(13-17)27-21(32)15-34-23-30-29-22(31(23)25)28-26-14-16-6-4-11-20(12-16)33-19-9-2-1-3-10-19/h1-14H,15,25H2,(H,27,32)(H,28,29)/b26-14+
• InChIKey: CFLUJYMIOSDPIQ-VULFUBBASA-N
• XLogP: 4.72
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	4.72
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-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 17048467) is 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is Nn1c(N/N=C/c2cccc(Oc3ccccc3)c2)nnc1SCC(=O)Nc1cccc(Br)c1.

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

The InChIKey is CFLUJYMIOSDPIQ-VULFUBBASA-N. The full InChI is InChI=1S/C23H20BrN7O2S/c24-17-7-5-8-18(13-17)27-21(32)15-34-23-30-29-22(31(23)25)28-26-14-16-6-4-11-20(12-16)33-19-9-2-1-3-10-19/h1-14H,15,25H2,(H,27,32)(H,28,29)/b26-14+.

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

2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 538.43 g/mol, XLogP of 4.72, 9 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-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 17048467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).