2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C25H22BrN9OS3 — CID 17076451

About 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17076451) has the molecular formula C25H22BrN9OS3 and a molecular weight of 640.62 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 17076451
• Molecular Formula: C25H22BrN9OS3
• Molecular Weight: 640.62 g/mol
• Exact Mass: 639.03
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3cccc(Br)c3)s2)n1N)c1ccc2ccccc2c1
• InChI: InChI=1S/C25H22BrN9OS3/c1-15(18-10-9-17-6-2-3-7-19(17)12-18)29-30-22-31-33-24(35(22)27)37-14-21(36)28-23-32-34-25(39-23)38-13-16-5-4-8-20(26)11-16/h2-12H,13-14,27H2,1H3,(H,30,31)(H,28,32,36)/b29-15+
• InChIKey: BJCYWENDQVRYJE-WKULSOCRSA-N
• XLogP: 5.62
• TPSA: 136.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 17076451) is 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3cccc(Br)c3)s2)n1N)c1ccc2ccccc2c1.

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

The InChIKey is BJCYWENDQVRYJE-WKULSOCRSA-N. The full InChI is InChI=1S/C25H22BrN9OS3/c1-15(18-10-9-17-6-2-3-7-19(17)12-18)29-30-22-31-33-24(35(22)27)37-14-21(36)28-23-32-34-25(39-23)38-13-16-5-4-8-20(26)11-16/h2-12H,13-14,27H2,1H3,(H,30,31)(H,28,32,36)/b29-15+.

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

2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 640.62 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17076451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).