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

C21H21N5O — CID 99966632

IUPAC2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESCc1ccc(CN2CCO[C@H]2c2cn(Cc3ccccc3C#N)nn2)cc1
InChIInChI=1S/C21H21N5O/c1-16-6-8-17(9-7-16)13-25-10-11-27-21(25)20-15-26(24-23-20)14-19-5-3-2-4-18(19)12-22/h2-9,15,21H,10-11,13-14H2,1H3/t21-/m0/s1
InChIKeyIUZDIXZEONDXCM-NRFANRHFSA-N
MW359.43 g/mol
LogP3.04
Rot. Bonds5

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

2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (PubChem CID 99966632) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
PubChem CID99966632
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESCc1ccc(CN2CCO[C@H]2c2cn(Cc3ccccc3C#N)nn2)cc1
InChIInChI=1S/C21H21N5O/c1-16-6-8-17(9-7-16)13-25-10-11-27-21(25)20-15-26(24-23-20)14-19-5-3-2-4-18(19)12-22/h2-9,15,21H,10-11,13-14H2,1H3/t21-/m0/s1
InChIKeyIUZDIXZEONDXCM-NRFANRHFSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966616
(2S)-3-benzyl-2-[1-[(2-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966574
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 99966623
(2R)-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 99966628
(2R)-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99966667
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132655336
(2R)-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99966302
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132653143
(2R)-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99966676
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (CID 99966632) is 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is Cc1ccc(CN2CCO[C@H]2c2cn(Cc3ccccc3C#N)nn2)cc1.
What is the InChIKey of 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is IUZDIXZEONDXCM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N5O/c1-16-6-8-17(9-7-16)13-25-10-11-27-21(25)20-15-26(24-23-20)14-19-5-3-2-4-18(19)12-22/h2-9,15,21H,10-11,13-14H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 99966632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).