2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

C23H21ClF6N4O2S — CID 130349908

About 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 130349908) has the molecular formula C23H21ClF6N4O2S and a molecular weight of 566.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
• PubChem CID: 130349908
• Molecular Formula: C23H21ClF6N4O2S
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.10
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
• SMILES: CSCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H21ClF6N4O2S/c1-37-13-18(15-3-2-4-16(11-15)23(28,29)30)31-19(35)12-34-21(36)33(10-9-22(25,26)27)20(32-34)14-5-7-17(24)8-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H,31,35)
• InChIKey: KWCWQCYSJOTWGL-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 130349908) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is CSCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The InChIKey is KWCWQCYSJOTWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N4O2S/c1-37-13-18(15-3-2-4-16(11-15)23(28,29)30)31-19(35)12-34-21(36)33(10-9-22(25,26)27)20(32-34)14-5-7-17(24)8-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H,31,35).

What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 566.96 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 130349908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).