4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile

C21H21N5O — CID 99966515

IUPAC4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESCCc1ccc(N2CCO[C@@H]2c2cn(Cc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C21H21N5O/c1-2-16-7-9-19(10-8-16)26-11-12-27-21(26)20-15-25(24-23-20)14-18-5-3-17(13-22)4-6-18/h3-10,15,21H,2,11-12,14H2,1H3/t21-/m1/s1
InChIKeyAMCZWAIMLDSWMI-OAQYLSRUSA-N
MW359.43 g/mol
LogP3.30
Rot. Bonds5

About 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile

4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (PubChem CID 99966515) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
PubChem CID99966515
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESCCc1ccc(N2CCO[C@@H]2c2cn(Cc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C21H21N5O/c1-2-16-7-9-19(10-8-16)26-11-12-27-21(26)20-15-25(24-23-20)14-18-5-3-17(13-22)4-6-18/h3-10,15,21H,2,11-12,14H2,1H3/t21-/m1/s1
InChIKeyAMCZWAIMLDSWMI-OAQYLSRUSA-N
XLogP3.30
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 132654360
4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966560
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 132655335
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 99966524
3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132661621
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
methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966518
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 99966142
methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate
CID 132654626
(2R)-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 99966257

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (CID 99966515) is 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is CCc1ccc(N2CCO[C@@H]2c2cn(Cc3ccc(C#N)cc3)nn2)cc1.
What is the InChIKey of 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is AMCZWAIMLDSWMI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N5O/c1-2-16-7-9-19(10-8-16)26-11-12-27-21(26)20-15-25(24-23-20)14-18-5-3-17(13-22)4-6-18/h3-10,15,21H,2,11-12,14H2,1H3/t21-/m1/s1.
What are the key properties of 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 99966515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).