3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine

C20H19F3N4O — CID 132658698

IUPAC3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCc1ccc(N2CCOC2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C20H19F3N4O/c1-14-5-7-17(8-6-14)27-9-10-28-19(27)18-13-26(25-24-18)12-15-3-2-4-16(11-15)20(21,22)23/h2-8,11,13,19H,9-10,12H2,1H3
InChIKeyTXTYVHQONGHIKF-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.19
Rot. Bonds4

About 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine

3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine (PubChem CID 132658698) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
PubChem CID132658698
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCc1ccc(N2CCOC2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C20H19F3N4O/c1-14-5-7-17(8-6-14)27-9-10-28-19(27)18-13-26(25-24-18)12-15-3-2-4-16(11-15)20(21,22)23/h2-8,11,13,19H,9-10,12H2,1H3
InChIKeyTXTYVHQONGHIKF-UHFFFAOYSA-N
XLogP4.19
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132661621
(2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966483
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
3-(4-fluorophenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651862
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 132651856
(2R)-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99966302
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132658083
methyl 3-[[4-[(2R)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966563
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 132655335
(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966616
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 99966142

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The IUPAC name of 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine (CID 132658698) is 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine.
What is the SMILES notation for 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The canonical SMILES for 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine is Cc1ccc(N2CCOC2c2cn(Cc3cccc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
The InChIKey is TXTYVHQONGHIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-14-5-7-17(8-6-14)27-9-10-28-19(27)18-13-26(25-24-18)12-15-3-2-4-16(11-15)20(21,22)23/h2-8,11,13,19H,9-10,12H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine?
3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine has a molecular weight of 388.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine is sourced from PubChem (CID 132658698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).