4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C25H22FN5O3S — CID 42746298

About 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 42746298) has the molecular formula C25H22FN5O3S and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 42746298
• Molecular Formula: C25H22FN5O3S
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.14
• IUPAC Name: 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C25H22FN5O3S/c1-2-17-3-7-19(8-4-17)24(32)27-15-23-28-29-25(35-16-18-5-9-20(26)10-6-18)30(23)21-11-13-22(14-12-21)31(33)34/h3-14H,2,15-16H2,1H3,(H,27,32)
• InChIKey: WWXOHXWYBZANLT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	5.10
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 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 42746298) is 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is WWXOHXWYBZANLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S/c1-2-17-3-7-19(8-4-17)24(32)27-15-23-28-29-25(35-16-18-5-9-20(26)10-6-18)30(23)21-11-13-22(14-12-21)31(33)34/h3-14H,2,15-16H2,1H3,(H,27,32).

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

4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 491.55 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 42746298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).