3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione

C26H26ClN3O5S2 — CID 102496884

About 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione

3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 102496884) has the molecular formula C26H26ClN3O5S2 and a molecular weight of 560.10 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 102496884
• Molecular Formula: C26H26ClN3O5S2
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.10
• IUPAC Name: 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(-n2c(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)n[nH]c2=S)cc(OCC)c1OCC
• InChI: InChI=1S/C26H26ClN3O5S2/c1-4-33-22-15-19(16-23(34-5-2)24(22)35-6-3)30-25(28-29-26(30)36)17-7-11-20(12-8-17)37(31,32)21-13-9-18(27)10-14-21/h7-16H,4-6H2,1-3H3,(H,29,36)
• InChIKey: XROXQSLLIDYOLU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 102496884) is 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cc(-n2c(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)n[nH]c2=S)cc(OCC)c1OCC.

What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is XROXQSLLIDYOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S2/c1-4-33-22-15-19(16-23(34-5-2)24(22)35-6-3)30-25(28-29-26(30)36)17-7-11-20(12-8-17)37(31,32)21-13-9-18(27)10-14-21/h7-16H,4-6H2,1-3H3,(H,29,36).

What are the key properties of 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione?

3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 560.10 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)sulfonylphenyl]-4-(3,4,5-triethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102496884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).