5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one

C21H14ClF6N5O4 — CID 87387925

IUPAC5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3cccc(OC(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C21H14ClF6N5O4/c22-13-6-4-11(5-7-13)18-30-33(19(35)32(18)9-15(34)20(23,24)25)10-16-29-17(31-37-16)12-2-1-3-14(8-12)36-21(26,27)28/h1-8,15,34H,9-10H2/t15-/m0/s1
InChIKeyZGLAVABJLBPFHM-HNNXBMFYSA-N
MW549.82 g/mol
LogP4.29
Rot. Bonds7

About 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 87387925) has the molecular formula C21H14ClF6N5O4 and a molecular weight of 549.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one
PubChem CID87387925
Molecular FormulaC21H14ClF6N5O4
Molecular Weight549.82 g/mol
Exact Mass549.06
IUPAC Name5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3cccc(OC(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C21H14ClF6N5O4/c22-13-6-4-11(5-7-13)18-30-33(19(35)32(18)9-15(34)20(23,24)25)10-16-29-17(31-37-16)12-2-1-3-14(8-12)36-21(26,27)28/h1-8,15,34H,9-10H2/t15-/m0/s1
InChIKeyZGLAVABJLBPFHM-HNNXBMFYSA-N
XLogP4.29
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one (CID 87387925) is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one is O=c1n(Cc2nc(-c3cccc(OC(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is ZGLAVABJLBPFHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H14ClF6N5O4/c22-13-6-4-11(5-7-13)18-30-33(19(35)32(18)9-15(34)20(23,24)25)10-16-29-17(31-37-16)12-2-1-3-14(8-12)36-21(26,27)28/h1-8,15,34H,9-10H2/t15-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 549.82 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 87387925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).