3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C20H26N4O4S3 — CID 56522225

About 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 56522225) has the molecular formula C20H26N4O4S3 and a molecular weight of 482.65 g/mol. Its IUPAC name is 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 56522225
• Molecular Formula: C20H26N4O4S3
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.11
• IUPAC Name: 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: COC(Cn1c(SCCc2cccs2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC
• InChI: InChI=1S/C20H26N4O4S3/c1-23(2)31(25,26)17-9-5-7-15(13-17)19-21-22-20(24(19)14-18(27-3)28-4)30-12-10-16-8-6-11-29-16/h5-9,11,13,18H,10,12,14H2,1-4H3
• InChIKey: IULXBHBBNKCEPN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 86.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 56522225) is 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is COC(Cn1c(SCCc2cccs2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC.

What is the InChIKey of 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is IULXBHBBNKCEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S3/c1-23(2)31(25,26)17-9-5-7-15(13-17)19-21-22-20(24(19)14-18(27-3)28-4)30-12-10-16-8-6-11-29-16/h5-9,11,13,18H,10,12,14H2,1-4H3.

What are the key properties of 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 482.65 g/mol, XLogP of 3.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 56522225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).