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

C17H15N9O5S — CID 17048209

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

2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 17048209) has the molecular formula C17H15N9O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 17048209
• Molecular Formula: C17H15N9O5S
• Molecular Weight: 457.43 g/mol
• Exact Mass: 457.09
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: Nn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C17H15N9O5S/c18-24-16(21-19-9-11-2-1-3-14(8-11)26(30)31)22-23-17(24)32-10-15(27)20-12-4-6-13(7-5-12)25(28)29/h1-9H,10,18H2,(H,20,27)(H,21,22)/b19-9+
• InChIKey: IEAYCYGEIDLUIW-DJKKODMXSA-N
• XLogP: 1.99
• TPSA: 196.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.43
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 17048209) is 2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Nn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is IEAYCYGEIDLUIW-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15N9O5S/c18-24-16(21-19-9-11-2-1-3-14(8-11)26(30)31)22-23-17(24)32-10-15(27)20-12-4-6-13(7-5-12)25(28)29/h1-9H,10,18H2,(H,20,27)(H,21,22)/b19-9+.

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

2-[[4-amino-5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 457.43 g/mol, XLogP of 1.99, 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-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 17048209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).