4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C21H18N4O3S — CID 7989217

About 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 7989217) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
• PubChem CID: 7989217
• Molecular Formula: C21H18N4O3S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.11
• IUPAC Name: 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
• SMILES: Cc1occc1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1
• InChI: InChI=1S/C21H18N4O3S/c1-15-19(11-12-28-15)20-22-23-21(24(20)13-16-5-3-2-4-6-16)29-14-17-7-9-18(10-8-17)25(26)27/h2-12H,13-14H2,1H3
• InChIKey: OZLLPPWQQMHKRP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 86.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
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-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?

The IUPAC name of 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 7989217) is 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

What is the SMILES notation for 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?

The canonical SMILES for 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is Cc1occc1-c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1.

What is the InChIKey of 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?

The InChIKey is OZLLPPWQQMHKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-15-19(11-12-28-15)20-22-23-21(24(20)13-16-5-3-2-4-6-16)29-14-17-7-9-18(10-8-17)25(26)27/h2-12H,13-14H2,1H3.

What are the key properties of 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?

4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 406.47 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 7989217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).