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

C20H18N4O2S3 — CID 60524439

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

3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 60524439) has the molecular formula C20H18N4O2S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
• PubChem CID: 60524439
• Molecular Formula: C20H18N4O2S3
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.06
• IUPAC Name: 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
• SMILES: O=[N+]([O-])c1cc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cs1
• InChI: InChI=1S/C20H18N4O2S3/c25-24(26)19-11-16(13-28-19)14-29-20-22-21-18(12-17-7-4-10-27-17)23(20)9-8-15-5-2-1-3-6-15/h1-7,10-11,13H,8-9,12,14H2
• InChIKey: CQMAHCFGDOUSHM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 73.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	5.44
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-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?

The IUPAC name of 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 60524439) is 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

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

The canonical SMILES for 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cs1.

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

The InChIKey is CQMAHCFGDOUSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S3/c25-24(26)19-11-16(13-28-19)14-29-20-22-21-18(12-17-7-4-10-27-17)23(20)9-8-15-5-2-1-3-6-15/h1-7,10-11,13H,8-9,12,14H2.

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

3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 442.59 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 60524439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).