3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C23H22N4O3S2 — CID 42983433

About 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole

3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 42983433) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
• PubChem CID: 42983433
• Molecular Formula: C23H22N4O3S2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.11
• IUPAC Name: 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
• SMILES: COc1ccc([N+](=O)[O-])cc1CSc1nnc(Cc2cccs2)n1CCc1ccccc1
• InChI: InChI=1S/C23H22N4O3S2/c1-30-21-10-9-19(27(28)29)14-18(21)16-32-23-25-24-22(15-20-8-5-13-31-20)26(23)12-11-17-6-3-2-4-7-17/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: WIHXFFJZVCDBNB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
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 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?

The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 42983433) is 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?

The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is COc1ccc([N+](=O)[O-])cc1CSc1nnc(Cc2cccs2)n1CCc1ccccc1.

What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?

The InChIKey is WIHXFFJZVCDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-30-21-10-9-19(27(28)29)14-18(21)16-32-23-25-24-22(15-20-8-5-13-31-20)26(23)12-11-17-6-3-2-4-7-17/h2-10,13-14H,11-12,15-16H2,1H3.

What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?

3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 466.59 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 42983433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).