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

C24H17F4N5O3S — CID 42659046

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

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 42659046) has the molecular formula C24H17F4N5O3S and a molecular weight of 531.49 g/mol. Its IUPAC name is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 42659046
• Molecular Formula: C24H17F4N5O3S
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.10
• IUPAC Name: N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H17F4N5O3S/c25-18-7-1-15(2-8-18)14-37-23-31-30-21(32(23)19-9-11-20(12-10-19)33(35)36)13-29-22(34)16-3-5-17(6-4-16)24(26,27)28/h1-12H,13-14H2,(H,29,34)
• InChIKey: WQTFIWXDPXBPAL-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	5.56
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 N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide (CID 42659046) is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide is O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is WQTFIWXDPXBPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3S/c25-18-7-1-15(2-8-18)14-37-23-31-30-21(32(23)19-9-11-20(12-10-19)33(35)36)13-29-22(34)16-3-5-17(6-4-16)24(26,27)28/h1-12H,13-14H2,(H,29,34).

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

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 531.49 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42659046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).