methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate

C23H19ClF6N6O4 — CID 146479193

About methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate

methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate (PubChem CID 146479193) has the molecular formula C23H19ClF6N6O4 and a molecular weight of 592.88 g/mol. Its IUPAC name is methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate
• PubChem CID: 146479193
• Molecular Formula: C23H19ClF6N6O4
• Molecular Weight: 592.88 g/mol
• Exact Mass: 592.11
• IUPAC Name: methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate
• SMILES: COC(=O)C1N=C(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)NN1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C23H19ClF6N6O4/c1-39-20(37)19-31-17(32-36(19)15-4-2-3-5-16(15)40-23(28,29)30)12-35-21(38)34(11-10-22(25,26)27)18(33-35)13-6-8-14(24)9-7-13/h2-9,19H,10-12H2,1H3,(H,31,32)
• InChIKey: UYEWTZWPZTYBNY-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 102.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.88
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate (CID 146479193) is methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate.

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

The canonical SMILES for methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate is COC(=O)C1N=C(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)NN1c1ccccc1OC(F)(F)F.

What is the InChIKey of methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate?

The InChIKey is UYEWTZWPZTYBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N6O4/c1-39-20(37)19-31-17(32-36(19)15-4-2-3-5-16(15)40-23(28,29)30)12-35-21(38)34(11-10-22(25,26)27)18(33-35)13-6-8-14(24)9-7-13/h2-9,19H,10-12H2,1H3,(H,31,32).

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

methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate has a molecular weight of 592.88 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 146479193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).