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

C25H20Cl2F6N6O5 — CID 138608576

IUPAC1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C25H20Cl2F6N6O5/c1-12(43-13(2)40)21-34-20(35-39(21)17-8-7-16(27)9-18(17)44-25(31,32)33)11-38-23(42)37(10-19(41)24(28,29)30)22(36-38)14-3-5-15(26)6-4-14/h3-9,12,19,41H,10-11H2,1-2H3
InChIKeyAHIALFIWKXKOHS-UHFFFAOYSA-N
MW669.37 g/mol
LogP5.09
Rot. Bonds9

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

1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate (PubChem CID 138608576) has the molecular formula C25H20Cl2F6N6O5 and a molecular weight of 669.37 g/mol. Its IUPAC name is 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate.

Molecular Properties

Compound Name1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate
PubChem CID138608576
Molecular FormulaC25H20Cl2F6N6O5
Molecular Weight669.37 g/mol
Exact Mass668.08
IUPAC Name1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C25H20Cl2F6N6O5/c1-12(43-13(2)40)21-34-20(35-39(21)17-8-7-16(27)9-18(17)44-25(31,32)33)11-38-23(42)37(10-19(41)24(28,29)30)22(36-38)14-3-5-15(26)6-4-14/h3-9,12,19,41H,10-11H2,1-2H3
InChIKeyAHIALFIWKXKOHS-UHFFFAOYSA-N
XLogP5.09
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.37
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate?
The IUPAC name of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate (CID 138608576) is 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate.
What is the SMILES notation for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate?
The canonical SMILES for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate is CC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(Cl)cc1OC(F)(F)F.
What is the InChIKey of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate?
The InChIKey is AHIALFIWKXKOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F6N6O5/c1-12(43-13(2)40)21-34-20(35-39(21)17-8-7-16(27)9-18(17)44-25(31,32)33)11-38-23(42)37(10-19(41)24(28,29)30)22(36-38)14-3-5-15(26)6-4-14/h3-9,12,19,41H,10-11H2,1-2H3.
What are the key properties of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate?
1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate has a molecular weight of 669.37 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[4-chloro-2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl acetate is sourced from PubChem (CID 138608576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).