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

C19H17BrN10OS3 — CID 17048602

About 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)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-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17048602) has the molecular formula C19H17BrN10OS3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)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-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 17048602
• Molecular Formula: C19H17BrN10OS3
• Molecular Weight: 577.52 g/mol
• Exact Mass: 575.99
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1nnc(SCc2cccc(Br)c2)s1
• InChI: InChI=1S/C19H17BrN10OS3/c20-14-5-1-3-12(7-14)10-33-19-29-27-17(34-19)24-15(31)11-32-18-28-26-16(30(18)21)25-23-9-13-4-2-6-22-8-13/h1-9H,10-11,21H2,(H,25,26)(H,24,27,31)/b23-9+
• InChIKey: RQDXBGKXQMIRHQ-NUGSKGIGSA-N
• XLogP: 3.47
• TPSA: 148.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(pyridin-3-ylmethylidene)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-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 17048602) is 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)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-(pyridin-3-ylmethylidene)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-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1nnc(SCc2cccc(Br)c2)s1.

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

The InChIKey is RQDXBGKXQMIRHQ-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H17BrN10OS3/c20-14-5-1-3-12(7-14)10-33-19-29-27-17(34-19)24-15(31)11-32-18-28-26-16(30(18)21)25-23-9-13-4-2-6-22-8-13/h1-9H,10-11,21H2,(H,25,26)(H,24,27,31)/b23-9+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)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-(pyridin-3-ylmethylidene)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 577.52 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)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 17048602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).