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

C24H17FN6O3S — CID 4841760

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

2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide (PubChem CID 4841760) has the molecular formula C24H17FN6O3S and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide
• PubChem CID: 4841760
• Molecular Formula: C24H17FN6O3S
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.11
• IUPAC Name: 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide
• SMILES: N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1
• InChI: InChI=1S/C24H17FN6O3S/c25-20-9-5-4-8-19(20)23-28-29-24(30(23)14-16-6-2-1-3-7-16)35-15-22(32)27-21-11-10-18(31(33)34)12-17(21)13-26/h1-12H,14-15H2,(H,27,32)
• InChIKey: DZAIDUXPKVDOAF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
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-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide (CID 4841760) is 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1.

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

The InChIKey is DZAIDUXPKVDOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O3S/c25-20-9-5-4-8-19(20)23-28-29-24(30(23)14-16-6-2-1-3-7-16)35-15-22(32)27-21-11-10-18(31(33)34)12-17(21)13-26/h1-12H,14-15H2,(H,27,32).

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

2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide has a molecular weight of 488.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide is sourced from PubChem (CID 4841760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).