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

C24H23ClF3N7O6S — CID 142564092

IUPAC[(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1S(N)(=O)=O
InChIInChI=1S/C24H23ClF3N7O6S/c1-13(41-14(2)36)21-30-20(31-35(21)17-5-3-4-6-18(17)42(29,39)40)12-34-23(38)33(11-19(37)24(26,27)28)22(32-34)15-7-9-16(25)10-8-15/h3-10,13,19,37H,11-12H2,1-2H3,(H2,29,39,40)/t13-,19-/m0/s1
InChIKeyITCWFMQFNOWEGK-DJJJIMSYSA-N
MW630.01 g/mol
LogP2.19
Rot. Bonds9

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

[(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate (PubChem CID 142564092) has the molecular formula C24H23ClF3N7O6S and a molecular weight of 630.01 g/mol. Its IUPAC name is [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate
PubChem CID142564092
Molecular FormulaC24H23ClF3N7O6S
Molecular Weight630.01 g/mol
Exact Mass629.11
IUPAC Name[(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1S(N)(=O)=O
InChIInChI=1S/C24H23ClF3N7O6S/c1-13(41-14(2)36)21-30-20(31-35(21)17-5-3-4-6-18(17)42(29,39)40)12-34-23(38)33(11-19(37)24(26,27)28)22(32-34)15-7-9-16(25)10-8-15/h3-10,13,19,37H,11-12H2,1-2H3,(H2,29,39,40)/t13-,19-/m0/s1
InChIKeyITCWFMQFNOWEGK-DJJJIMSYSA-N
XLogP2.19
TPSA177.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.01
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate (CID 142564092) is [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate is CC(=O)O[C@@H](C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1S(N)(=O)=O.
What is the InChIKey of [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate?
The InChIKey is ITCWFMQFNOWEGK-DJJJIMSYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O6S/c1-13(41-14(2)36)21-30-20(31-35(21)17-5-3-4-6-18(17)42(29,39)40)12-34-23(38)33(11-19(37)24(26,27)28)22(32-34)15-7-9-16(25)10-8-15/h3-10,13,19,37H,11-12H2,1-2H3,(H2,29,39,40)/t13-,19-/m0/s1.
What are the key properties of [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate?
[(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate has a molecular weight of 630.01 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-(2-sulfamoylphenyl)-1,2,4-triazol-3-yl]ethyl] acetate is sourced from PubChem (CID 142564092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).