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

C22H19ClF3N5O3 — CID 53378622

IUPAC5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCc1ccccc1Cc1noc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C22H19ClF3N5O3/c1-13-4-2-3-5-15(13)10-18-27-19(34-29-18)12-31-21(33)30(11-17(32)22(24,25)26)20(28-31)14-6-8-16(23)9-7-14/h2-9,17,32H,10-12H2,1H3/t17-/m0/s1
InChIKeyUGGPQRGJOMNCGH-KRWDZBQOSA-N
MW493.87 g/mol
LogP3.62
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-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)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 53378622) has the molecular formula C22H19ClF3N5O3 and a molecular weight of 493.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-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)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID53378622
Molecular FormulaC22H19ClF3N5O3
Molecular Weight493.87 g/mol
Exact Mass493.11
IUPAC Name5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCc1ccccc1Cc1noc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C22H19ClF3N5O3/c1-13-4-2-3-5-15(13)10-18-27-19(34-29-18)12-31-21(33)30(11-17(32)22(24,25)26)20(28-31)14-6-8-16(23)9-7-14/h2-9,17,32H,10-12H2,1H3/t17-/m0/s1
InChIKeyUGGPQRGJOMNCGH-KRWDZBQOSA-N
XLogP3.62
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-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)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 53378622) is 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-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)methyl]-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)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is Cc1ccccc1Cc1noc(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)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is UGGPQRGJOMNCGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3/c1-13-4-2-3-5-15(13)10-18-27-19(34-29-18)12-31-21(33)30(11-17(32)22(24,25)26)20(28-31)14-6-8-16(23)9-7-14/h2-9,17,32H,10-12H2,1H3/t17-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-[(2-methylphenyl)methyl]-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)methyl]-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 493.87 g/mol, XLogP of 3.62, 7 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)methyl]-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 53378622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).