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

C21H17ClF3N5O3 — CID 53378728

IUPAC5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCc1ccccc1-c1noc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C21H17ClF3N5O3/c1-12-4-2-3-5-15(12)18-26-17(33-28-18)11-30-20(32)29(10-16(31)21(23,24)25)19(27-30)13-6-8-14(22)9-7-13/h2-9,16,31H,10-11H2,1H3/t16-/m0/s1
InChIKeyWYESMOSYIAKJSO-INIZCTEOSA-N
MW479.85 g/mol
LogP3.70
Rot. Bonds6

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

5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 53378728) has the molecular formula C21H17ClF3N5O3 and a molecular weight of 479.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID53378728
Molecular FormulaC21H17ClF3N5O3
Molecular Weight479.85 g/mol
Exact Mass479.10
IUPAC Name5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCc1ccccc1-c1noc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C21H17ClF3N5O3/c1-12-4-2-3-5-15(12)18-26-17(33-28-18)11-30-20(32)29(10-16(31)21(23,24)25)19(27-30)13-6-8-14(22)9-7-13/h2-9,16,31H,10-11H2,1H3/t16-/m0/s1
InChIKeyWYESMOSYIAKJSO-INIZCTEOSA-N
XLogP3.70
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 53378728) is 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is Cc1ccccc1-c1noc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is WYESMOSYIAKJSO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17ClF3N5O3/c1-12-4-2-3-5-15(12)18-26-17(33-28-18)11-30-20(32)29(10-16(31)21(23,24)25)19(27-30)13-6-8-14(22)9-7-13/h2-9,16,31H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 479.85 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 53378728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).