4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid

C26H18ClF6N3O3 — CID 129090483

IUPAC4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H18ClF6N3O3/c27-17-8-6-16(7-9-17)22-34-36(24(39)35(22)12-11-25(28,29)30)14-15-5-10-19(23(37)38)20(13-15)18-3-1-2-4-21(18)26(31,32)33/h1-10,13H,11-12,14H2,(H,37,38)
InChIKeyLTOGXDSGFIEOMS-UHFFFAOYSA-N
MW569.89 g/mol
LogP6.75
Rot. Bonds7

About 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid

4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 129090483) has the molecular formula C26H18ClF6N3O3 and a molecular weight of 569.89 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID129090483
Molecular FormulaC26H18ClF6N3O3
Molecular Weight569.89 g/mol
Exact Mass569.09
IUPAC Name4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H18ClF6N3O3/c27-17-8-6-16(7-9-17)22-34-36(24(39)35(22)12-11-25(28,29)30)14-15-5-10-19(23(37)38)20(13-15)18-3-1-2-4-21(18)26(31,32)33/h1-10,13H,11-12,14H2,(H,37,38)
InChIKeyLTOGXDSGFIEOMS-UHFFFAOYSA-N
XLogP6.75
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 129090435
2-[3-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide
CID 129090471
[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87103465
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87103597
2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 123882317
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 145075295
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 145075296
5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one
CID 86690916
5-(4-chlorophenyl)-2-[[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 134460140
N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
CID 91430191
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
[1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid
CID 118040939

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid (CID 129090483) is 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is LTOGXDSGFIEOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF6N3O3/c27-17-8-6-16(7-9-17)22-34-36(24(39)35(22)12-11-25(28,29)30)14-15-5-10-19(23(37)38)20(13-15)18-3-1-2-4-21(18)26(31,32)33/h1-10,13H,11-12,14H2,(H,37,38).
What are the key properties of 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid?
4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 569.89 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 129090483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).