3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

C24H20FN5O3S — CID 46518571

About 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 46518571) has the molecular formula C24H20FN5O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
• PubChem CID: 46518571
• Molecular Formula: C24H20FN5O3S
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.13
• IUPAC Name: 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
• SMILES: Cc1ccc(-n2c(SCCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2-c2ccccc2F)cc1
• InChI: InChI=1S/C24H20FN5O3S/c1-16-10-12-17(13-11-16)29-23(18-6-2-3-7-19(18)25)27-28-24(29)34-15-14-22(31)26-20-8-4-5-9-21(20)30(32)33/h2-13H,14-15H2,1H3,(H,26,31)
• InChIKey: BNVGCICOXKCDLM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?

The IUPAC name of 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (CID 46518571) is 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.

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

The canonical SMILES for 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is Cc1ccc(-n2c(SCCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2-c2ccccc2F)cc1.

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

The InChIKey is BNVGCICOXKCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3S/c1-16-10-12-17(13-11-16)29-23(18-6-2-3-7-19(18)25)27-28-24(29)34-15-14-22(31)26-20-8-4-5-9-21(20)30(32)33/h2-13H,14-15H2,1H3,(H,26,31).

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

3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 477.52 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 46518571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).