3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole

C21H23Cl2N3S3 — CID 2532883

About 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole

3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 2532883) has the molecular formula C21H23Cl2N3S3 and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole
• PubChem CID: 2532883
• Molecular Formula: C21H23Cl2N3S3
• Molecular Weight: 484.54 g/mol
• Exact Mass: 483.04
• IUPAC Name: 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole
• SMILES: CC[C@H]1CCc2sc(-c3nnc(SCCSc4cc(Cl)ccc4Cl)n3C)cc2C1
• InChI: InChI=1S/C21H23Cl2N3S3/c1-3-13-4-7-17-14(10-13)11-19(29-17)20-24-25-21(26(20)2)28-9-8-27-18-12-15(22)5-6-16(18)23/h5-6,11-13H,3-4,7-10H2,1-2H3/t13-/m0/s1
• InChIKey: SGKHQCSUPJGMDX-ZDUSSCGKSA-N
• XLogP: 7.25
• TPSA: 30.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole?

The IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole (CID 2532883) is 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole.

What is the SMILES notation for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole?

The canonical SMILES for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole is CC[C@H]1CCc2sc(-c3nnc(SCCSc4cc(Cl)ccc4Cl)n3C)cc2C1.

What is the InChIKey of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole?

The InChIKey is SGKHQCSUPJGMDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23Cl2N3S3/c1-3-13-4-7-17-14(10-13)11-19(29-17)20-24-25-21(26(20)2)28-9-8-27-18-12-15(22)5-6-16(18)23/h5-6,11-13H,3-4,7-10H2,1-2H3/t13-/m0/s1.

What are the key properties of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole?

3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 484.54 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 2532883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).