3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C32H34F3N5O6S — CID 44911491

About 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44911491) has the molecular formula C32H34F3N5O6S and a molecular weight of 673.71 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44911491
• Molecular Formula: C32H34F3N5O6S
• Molecular Weight: 673.71 g/mol
• Exact Mass: 673.22
• IUPAC Name: 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2ccccc2OC)cc(OCC)c1OCC
• InChI: InChI=1S/C32H34F3N5O6S/c1-5-44-25-16-20(17-26(45-6-2)29(25)46-7-3)30(42)36-18-27-38-39-31(40(27)23-14-10-11-15-24(23)43-4)47-19-28(41)37-22-13-9-8-12-21(22)32(33,34)35/h8-17H,5-7,18-19H2,1-4H3,(H,36,42)(H,37,41)
• InChIKey: GGQYLRKRVWUXMY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 125.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.71
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 44911491) is 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2ccccc2OC)cc(OCC)c1OCC.

What is the InChIKey of 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is GGQYLRKRVWUXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O6S/c1-5-44-25-16-20(17-26(45-6-2)29(25)46-7-3)30(42)36-18-27-38-39-31(40(27)23-14-10-11-15-24(23)43-4)47-19-28(41)37-22-13-9-8-12-21(22)32(33,34)35/h8-17H,5-7,18-19H2,1-4H3,(H,36,42)(H,37,41).

What are the key properties of 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 673.71 g/mol, XLogP of 6.15, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44911491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).