N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide

C22H26F3N5OS2 — CID 55699902

About N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide

N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide (PubChem CID 55699902) has the molecular formula C22H26F3N5OS2 and a molecular weight of 497.61 g/mol. Its IUPAC name is N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide
• PubChem CID: 55699902
• Molecular Formula: C22H26F3N5OS2
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.15
• IUPAC Name: N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide
• SMILES: CN(C)C(=O)CN(Cn1nc(Cc2cccs2)n(CCc2ccccc2)c1=S)CC(F)(F)F
• InChI: InChI=1S/C22H26F3N5OS2/c1-27(2)20(31)14-28(15-22(23,24)25)16-30-21(32)29(11-10-17-7-4-3-5-8-17)19(26-30)13-18-9-6-12-33-18/h3-9,12H,10-11,13-16H2,1-2H3
• InChIKey: VOKIRFAUQXUHRJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 46.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide?

The IUPAC name of N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide (CID 55699902) is N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide.

What is the SMILES notation for N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide?

The canonical SMILES for N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide is CN(C)C(=O)CN(Cn1nc(Cc2cccs2)n(CCc2ccccc2)c1=S)CC(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide?

The InChIKey is VOKIRFAUQXUHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5OS2/c1-27(2)20(31)14-28(15-22(23,24)25)16-30-21(32)29(11-10-17-7-4-3-5-8-17)19(26-30)13-18-9-6-12-33-18/h3-9,12H,10-11,13-16H2,1-2H3.

What are the key properties of N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide?

N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide has a molecular weight of 497.61 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[4-(2-phenylethyl)-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-(2,2,2-trifluoroethyl)amino]acetamide is sourced from PubChem (CID 55699902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).