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

C24H20Cl2F4N6O4 — CID 155126082

IUPAC1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccc(F)cc1Cl
InChIInChI=1S/C24H20Cl2F4N6O4/c1-12(40-13(2)37)21-31-20(32-36(21)18-8-7-16(27)9-17(18)26)11-35-23(39)34(10-19(38)24(28,29)30)22(33-35)14-3-5-15(25)6-4-14/h3-9,12,19,38H,10-11H2,1-2H3/t12?,19-/m0/s1
InChIKeyMAAYUWVLLYAMKN-RKLCOFROSA-N
MW603.36 g/mol
LogP4.33
Rot. Bonds8

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

1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate (PubChem CID 155126082) has the molecular formula C24H20Cl2F4N6O4 and a molecular weight of 603.36 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate
PubChem CID155126082
Molecular FormulaC24H20Cl2F4N6O4
Molecular Weight603.36 g/mol
Exact Mass602.09
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccc(F)cc1Cl
InChIInChI=1S/C24H20Cl2F4N6O4/c1-12(40-13(2)37)21-31-20(32-36(21)18-8-7-16(27)9-17(18)26)11-35-23(39)34(10-19(38)24(28,29)30)22(33-35)14-3-5-15(25)6-4-14/h3-9,12,19,38H,10-11H2,1-2H3/t12?,19-/m0/s1
InChIKeyMAAYUWVLLYAMKN-RKLCOFROSA-N
XLogP4.33
TPSA117.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate (CID 155126082) is 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-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)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate?
The InChIKey is MAAYUWVLLYAMKN-RKLCOFROSA-N. The full InChI is InChI=1S/C24H20Cl2F4N6O4/c1-12(40-13(2)37)21-31-20(32-36(21)18-8-7-16(27)9-17(18)26)11-35-23(39)34(10-19(38)24(28,29)30)22(33-35)14-3-5-15(25)6-4-14/h3-9,12,19,38H,10-11H2,1-2H3/t12?,19-/m0/s1.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate?
1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate has a molecular weight of 603.36 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]ethyl acetate is sourced from PubChem (CID 155126082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).