2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C23H16F3N5O3S — CID 21371282

About 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 21371282) has the molecular formula C23H16F3N5O3S and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 21371282
• Molecular Formula: C23H16F3N5O3S
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.09
• IUPAC Name: 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H16F3N5O3S/c24-23(25,26)18-11-4-5-12-19(18)27-20(32)14-35-22-29-28-21(30(22)16-8-2-1-3-9-16)15-7-6-10-17(13-15)31(33)34/h1-13H,14H2,(H,27,32)
• InChIKey: QMMHUGAPYRDSMY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	5.59
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 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 21371282) is 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F.

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

The InChIKey is QMMHUGAPYRDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3S/c24-23(25,26)18-11-4-5-12-19(18)27-20(32)14-35-22-29-28-21(30(22)16-8-2-1-3-9-16)15-7-6-10-17(13-15)31(33)34/h1-13H,14H2,(H,27,32).

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

2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 499.47 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 21371282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).