N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide

C31H26FN5O4S — CID 42746698

About N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide (PubChem CID 42746698) has the molecular formula C31H26FN5O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
• PubChem CID: 42746698
• Molecular Formula: C31H26FN5O4S
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H26FN5O4S/c1-41-28-10-6-5-9-26(28)30(38)33-27(19-21-7-3-2-4-8-21)29-34-35-31(42-20-22-11-13-23(32)14-12-22)36(29)24-15-17-25(18-16-24)37(39)40/h2-18,27H,19-20H2,1H3,(H,33,38)
• InChIKey: FVCYURBBYURHLF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	6.33
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 N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide?

The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide (CID 42746698) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide.

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

The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FVCYURBBYURHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4S/c1-41-28-10-6-5-9-26(28)30(38)33-27(19-21-7-3-2-4-8-21)29-34-35-31(42-20-22-11-13-23(32)14-12-22)36(29)24-15-17-25(18-16-24)37(39)40/h2-18,27H,19-20H2,1H3,(H,33,38).

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

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide has a molecular weight of 583.65 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide is sourced from PubChem (CID 42746698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).