2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

C20H19F3N4O2S — CID 18149561

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (PubChem CID 18149561) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
• PubChem CID: 18149561
• Molecular Formula: C20H19F3N4O2S
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.12
• IUPAC Name: 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C20H19F3N4O2S/c1-13-2-6-15(7-3-13)18-25-26-19(30)27(18)11-17(28)24-10-14-4-8-16(9-5-14)29-12-20(21,22)23/h2-9H,10-12H2,1H3,(H,24,28)(H,26,30)
• InChIKey: CYIQWMOCXMUVCM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (CID 18149561) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?

The InChIKey is CYIQWMOCXMUVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-13-2-6-15(7-3-13)18-25-26-19(30)27(18)11-17(28)24-10-14-4-8-16(9-5-14)29-12-20(21,22)23/h2-9H,10-12H2,1H3,(H,24,28)(H,26,30).

What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide has a molecular weight of 436.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 18149561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).