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

C15H14N8O3S2 — CID 17074995

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

2-[[4-amino-5-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 17074995) has the molecular formula C15H14N8O3S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 17074995
• Molecular Formula: C15H14N8O3S2
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.06
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: Nn1c(N/N=C/c2cccs2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H14N8O3S2/c16-22-14(19-17-8-10-4-3-7-27-10)20-21-15(22)28-9-13(24)18-11-5-1-2-6-12(11)23(25)26/h1-8H,9,16H2,(H,18,24)(H,19,20)/b17-8+
• InChIKey: FVFWTKMOLOTWJD-CAOOACKPSA-N
• XLogP: 2.14
• TPSA: 153.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.14
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-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 17074995) is 2-[[4-amino-5-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is Nn1c(N/N=C/c2cccs2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-].

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

The InChIKey is FVFWTKMOLOTWJD-CAOOACKPSA-N. The full InChI is InChI=1S/C15H14N8O3S2/c16-22-14(19-17-8-10-4-3-7-27-10)20-21-15(22)28-9-13(24)18-11-5-1-2-6-12(11)23(25)26/h1-8H,9,16H2,(H,18,24)(H,19,20)/b17-8+.

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

2-[[4-amino-5-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 418.46 g/mol, XLogP of 2.14, 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-(thiophen-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 17074995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).