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

C17H15FN6O3S — CID 7397973

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

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 7397973) has the molecular formula C17H15FN6O3S and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• PubChem CID: 7397973
• Molecular Formula: C17H15FN6O3S
• Molecular Weight: 402.41 g/mol
• Exact Mass: 402.09
• IUPAC Name: 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2cccc(F)c2)n1N
• InChI: InChI=1S/C17H15FN6O3S/c1-10-5-6-13(24(26)27)8-14(10)20-15(25)9-28-17-22-21-16(23(17)19)11-3-2-4-12(18)7-11/h2-8H,9,19H2,1H3,(H,20,25)
• InChIKey: URWBMULSJGZNNT-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.41
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 7397973) is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2cccc(F)c2)n1N.

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

The InChIKey is URWBMULSJGZNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O3S/c1-10-5-6-13(24(26)27)8-14(10)20-15(25)9-28-17-22-21-16(23(17)19)11-3-2-4-12(18)7-11/h2-8H,9,19H2,1H3,(H,20,25).

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

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 402.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 7397973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).