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

C16H16N8O3S2 — CID 17076769

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

2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 17076769) has the molecular formula C16H16N8O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 17076769
• Molecular Formula: C16H16N8O3S2
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.08
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N)c1cccs1
• InChI: InChI=1S/C16H16N8O3S2/c1-10(13-3-2-8-28-13)19-20-15-21-22-16(23(15)17)29-9-14(25)18-11-4-6-12(7-5-11)24(26)27/h2-8H,9,17H2,1H3,(H,18,25)(H,20,21)/b19-10+
• InChIKey: IOAWEXDBRIMDLS-VXLYETTFSA-N
• XLogP: 2.53
• TPSA: 153.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 17076769) is 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N)c1cccs1.

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

The InChIKey is IOAWEXDBRIMDLS-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16N8O3S2/c1-10(13-3-2-8-28-13)19-20-15-21-22-16(23(15)17)29-9-14(25)18-11-4-6-12(7-5-11)24(26)27/h2-8H,9,17H2,1H3,(H,18,25)(H,20,21)/b19-10+.

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

2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 432.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 17076769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).