methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate

C23H19Cl2F3N6O3 — CID 129090546

About methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate (PubChem CID 129090546) has the molecular formula C23H19Cl2F3N6O3 and a molecular weight of 555.34 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate
• PubChem CID: 129090546
• Molecular Formula: C23H19Cl2F3N6O3
• Molecular Weight: 555.34 g/mol
• Exact Mass: 554.08
• IUPAC Name: methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate
• SMILES: COC(=O)C(c1ccccc1Cl)n1cc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nn1
• InChI: InChI=1S/C23H19Cl2F3N6O3/c1-37-21(35)19(17-4-2-3-5-18(17)25)33-12-16(29-31-33)13-34-22(36)32(11-10-23(26,27)28)20(30-34)14-6-8-15(24)9-7-14/h2-9,12,19H,10-11,13H2,1H3
• InChIKey: OJRDRVQBIFRTBC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 96.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.34
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate?

The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate (CID 129090546) is methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate.

What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate?

The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate is COC(=O)C(c1ccccc1Cl)n1cc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nn1.

What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate?

The InChIKey is OJRDRVQBIFRTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N6O3/c1-37-21(35)19(17-4-2-3-5-18(17)25)33-12-16(29-31-33)13-34-22(36)32(11-10-23(26,27)28)20(30-34)14-6-8-15(24)9-7-14/h2-9,12,19H,10-11,13H2,1H3.

What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate?

methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate has a molecular weight of 555.34 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-chlorophenyl)-2-[4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 129090546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).