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

C17H14BrCl2N7OS — CID 17048316

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

2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 17048316) has the molecular formula C17H14BrCl2N7OS and a molecular weight of 515.22 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
• PubChem CID: 17048316
• Molecular Formula: C17H14BrCl2N7OS
• Molecular Weight: 515.22 g/mol
• Exact Mass: 512.95
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
• SMILES: Nn1c(N/N=C/c2cccc(Br)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C17H14BrCl2N7OS/c18-11-3-1-2-10(6-11)8-22-24-16-25-26-17(27(16)21)29-9-15(28)23-14-7-12(19)4-5-13(14)20/h1-8H,9,21H2,(H,23,28)(H,24,25)/b22-8+
• InChIKey: NFHMGKZPDIDGKE-GZIVZEMBSA-N
• XLogP: 4.24
• TPSA: 110.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.22
LogP ≤ 5	4.24
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-(2,5-dichlorophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (CID 17048316) is 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is Nn1c(N/N=C/c2cccc(Br)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl.

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

The InChIKey is NFHMGKZPDIDGKE-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H14BrCl2N7OS/c18-11-3-1-2-10(6-11)8-22-24-16-25-26-17(27(16)21)29-9-15(28)23-14-7-12(19)4-5-13(14)20/h1-8H,9,21H2,(H,23,28)(H,24,25)/b22-8+.

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

2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 515.22 g/mol, XLogP of 4.24, 7 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-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 17048316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).