N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

C23H16Cl2FN5O3S — CID 42659219

About N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 42659219) has the molecular formula C23H16Cl2FN5O3S and a molecular weight of 532.38 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 42659219
• Molecular Formula: C23H16Cl2FN5O3S
• Molecular Weight: 532.38 g/mol
• Exact Mass: 531.03
• IUPAC Name: N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H16Cl2FN5O3S/c24-16-5-10-19(25)20(11-16)30-21(12-27-22(32)15-3-8-18(9-4-15)31(33)34)28-29-23(30)35-13-14-1-6-17(26)7-2-14/h1-11H,12-13H2,(H,27,32)
• InChIKey: NDQIZDPLUPOPQW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.38
LogP ≤ 5	5.84
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-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 42659219) is N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is NDQIZDPLUPOPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O3S/c24-16-5-10-19(25)20(11-16)30-21(12-27-22(32)15-3-8-18(9-4-15)31(33)34)28-29-23(30)35-13-14-1-6-17(26)7-2-14/h1-11H,12-13H2,(H,27,32).

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

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 532.38 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 42659219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).