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

C17H17BrN8OS — CID 17076554

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

2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide (PubChem CID 17076554) has the molecular formula C17H17BrN8OS and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
• PubChem CID: 17076554
• Molecular Formula: C17H17BrN8OS
• Molecular Weight: 461.35 g/mol
• Exact Mass: 460.04
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N)c1ccncc1
• InChI: InChI=1S/C17H17BrN8OS/c1-11(12-6-8-20-9-7-12)22-23-16-24-25-17(26(16)19)28-10-15(27)21-14-5-3-2-4-13(14)18/h2-9H,10,19H2,1H3,(H,21,27)(H,23,24)/b22-11+
• InChIKey: KJZBQPLYRZBFJZ-SSDVNMTOSA-N
• XLogP: 2.72
• TPSA: 123.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.35
LogP ≤ 5	2.72
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-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide (CID 17076554) is 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N)c1ccncc1.

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

The InChIKey is KJZBQPLYRZBFJZ-SSDVNMTOSA-N. The full InChI is InChI=1S/C17H17BrN8OS/c1-11(12-6-8-20-9-7-12)22-23-16-24-25-17(26(16)19)28-10-15(27)21-14-5-3-2-4-13(14)18/h2-9H,10,19H2,1H3,(H,21,27)(H,23,24)/b22-11+.

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

2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide has a molecular weight of 461.35 g/mol, XLogP of 2.72, 7 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-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 17076554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).