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

C19H22BrN9OS3 — CID 17077241

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

2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17077241) has the molecular formula C19H22BrN9OS3 and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-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-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 17077241
• Molecular Formula: C19H22BrN9OS3
• Molecular Weight: 568.55 g/mol
• Exact Mass: 567.03
• IUPAC Name: 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Nn1c(NN=C2CCCCC2)nnc1SCC(=O)Nc1nnc(SCc2cccc(Br)c2)s1
• InChI: InChI=1S/C19H22BrN9OS3/c20-13-6-4-5-12(9-13)10-32-19-28-26-17(33-19)22-15(30)11-31-18-27-25-16(29(18)21)24-23-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10-11,21H2,(H,24,25)(H,22,26,30)
• InChIKey: CUAWXPLPUAMJOK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 136.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.36
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-(2-cyclohexylidenehydrazinyl)-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-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 17077241) is 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-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-(2-cyclohexylidenehydrazinyl)-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-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Nn1c(NN=C2CCCCC2)nnc1SCC(=O)Nc1nnc(SCc2cccc(Br)c2)s1.

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

The InChIKey is CUAWXPLPUAMJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN9OS3/c20-13-6-4-5-12(9-13)10-32-19-28-26-17(33-19)22-15(30)11-31-18-27-25-16(29(18)21)24-23-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10-11,21H2,(H,24,25)(H,22,26,30).

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

2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 568.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17077241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).