1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate

C25H20ClF7N6O4 — CID 138608539

About 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate

1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate (PubChem CID 138608539) has the molecular formula C25H20ClF7N6O4 and a molecular weight of 636.91 g/mol. Its IUPAC name is 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate.

Molecular Properties

• Compound Name: 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate
• PubChem CID: 138608539
• Molecular Formula: C25H20ClF7N6O4
• Molecular Weight: 636.91 g/mol
• Exact Mass: 636.11
• IUPAC Name: 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate
• SMILES: CC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C25H20ClF7N6O4/c1-12(43-13(2)40)21-34-20(35-39(21)18-8-7-16(27)9-17(18)24(28,29)30)11-38-23(42)37(10-19(41)25(31,32)33)22(36-38)14-3-5-15(26)6-4-14/h3-9,12,19,41H,10-11H2,1-2H3/t12?,19-/m0/s1
• InChIKey: MMMZSVSWPAUXEU-RKLCOFROSA-N
• XLogP: 4.70
• TPSA: 117.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.91
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate?

The IUPAC name of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate (CID 138608539) is 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate.

What is the SMILES notation for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate?

The canonical SMILES for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate is CC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccc(F)cc1C(F)(F)F.

What is the InChIKey of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate?

The InChIKey is MMMZSVSWPAUXEU-RKLCOFROSA-N. The full InChI is InChI=1S/C25H20ClF7N6O4/c1-12(43-13(2)40)21-34-20(35-39(21)18-8-7-16(27)9-17(18)24(28,29)30)11-38-23(42)37(10-19(41)25(31,32)33)22(36-38)14-3-5-15(26)6-4-14/h3-9,12,19,41H,10-11H2,1-2H3/t12?,19-/m0/s1.

What are the key properties of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate?

1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate has a molecular weight of 636.91 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl acetate is sourced from PubChem (CID 138608539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).