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

C20H19N5O2 — CID 132654360

IUPAC4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(N2CCOC2c2cn(Cc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C20H19N5O2/c1-26-18-8-6-17(7-9-18)25-10-11-27-20(25)19-14-24(23-22-19)13-16-4-2-15(12-21)3-5-16/h2-9,14,20H,10-11,13H2,1H3
InChIKeyZCODHCUDXODSIN-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.74
Rot. Bonds5

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

4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (PubChem CID 132654360) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
PubChem CID132654360
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(N2CCOC2c2cn(Cc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C20H19N5O2/c1-26-18-8-6-17(7-9-18)25-10-11-27-20(25)19-14-24(23-22-19)13-16-4-2-15(12-21)3-5-16/h2-9,14,20H,10-11,13H2,1H3
InChIKeyZCODHCUDXODSIN-UHFFFAOYSA-N
XLogP2.74
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966515
4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966560
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-methoxyphenyl)-1,3-oxazolidine
CID 99966479
(2S)-3-(4-methoxyphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966483
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 132655335
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 99966142
(2R)-2-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-(3-methoxyphenyl)-1,3-oxazolidine
CID 99966382
methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate
CID 132654626
(2R)-3-[(4-methoxyphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966702
(2R)-2-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidine
CID 99966709

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (CID 132654360) is 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is COc1ccc(N2CCOC2c2cn(Cc3ccc(C#N)cc3)nn2)cc1.
What is the InChIKey of 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is ZCODHCUDXODSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-26-18-8-6-17(7-9-18)25-10-11-27-20(25)19-14-24(23-22-19)13-16-4-2-15(12-21)3-5-16/h2-9,14,20H,10-11,13H2,1H3.
What are the key properties of 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 361.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 132654360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).