N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide

C23H23F3N4O2S — CID 3396382

About N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 3396382) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 3396382
• Molecular Formula: C23H23F3N4O2S
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.15
• IUPAC Name: N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: CCc1ccc(C(=O)CSc2nnc(CCNC(C)=O)n2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C23H23F3N4O2S/c1-3-16-7-9-17(10-8-16)20(32)14-33-22-29-28-21(11-12-27-15(2)31)30(22)19-6-4-5-18(13-19)23(24,25)26/h4-10,13H,3,11-12,14H2,1-2H3,(H,27,31)
• InChIKey: FILBUYSLCBQHFZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide (CID 3396382) is N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide is CCc1ccc(C(=O)CSc2nnc(CCNC(C)=O)n2-c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is FILBUYSLCBQHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-3-16-7-9-17(10-8-16)20(32)14-33-22-29-28-21(11-12-27-15(2)31)30(22)19-6-4-5-18(13-19)23(24,25)26/h4-10,13H,3,11-12,14H2,1-2H3,(H,27,31).

What are the key properties of N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 476.52 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 3396382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).