2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

C17H14FN5O4S — CID 7398909

About 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 7398909) has the molecular formula C17H14FN5O4S and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
• PubChem CID: 7398909
• Molecular Formula: C17H14FN5O4S
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.08
• IUPAC Name: 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(-c2ccccc2F)n1
• InChI: InChI=1S/C17H14FN5O4S/c1-27-14-8-10(23(25)26)6-7-13(14)19-15(24)9-28-17-20-16(21-22-17)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: LVFJOEUPELEBDF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 7398909) is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(-c2ccccc2F)n1.

What is the InChIKey of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?

The InChIKey is LVFJOEUPELEBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O4S/c1-27-14-8-10(23(25)26)6-7-13(14)19-15(24)9-28-17-20-16(21-22-17)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,24)(H,20,21,22).

What are the key properties of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 403.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 7398909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).