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

C21H24N4O — CID 99966616

IUPAC(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCc1ccc(CN2CCO[C@H]2c2cn(Cc3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C21H24N4O/c1-16-3-7-18(8-4-16)13-24-11-12-26-21(24)20-15-25(23-22-20)14-19-9-5-17(2)6-10-19/h3-10,15,21H,11-14H2,1-2H3/t21-/m0/s1
InChIKeyHSVASVKYKQNITK-NRFANRHFSA-N
MW348.45 g/mol
LogP3.47
Rot. Bonds5

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

(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine (PubChem CID 99966616) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
PubChem CID99966616
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCc1ccc(CN2CCO[C@H]2c2cn(Cc3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C21H24N4O/c1-16-3-7-18(8-4-16)13-24-11-12-26-21(24)20-15-25(23-22-20)14-19-9-5-17(2)6-10-19/h3-10,15,21H,11-14H2,1-2H3/t21-/m0/s1
InChIKeyHSVASVKYKQNITK-NRFANRHFSA-N
XLogP3.47
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132655336
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
2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966632
(2R)-3-[(4-methoxyphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966702
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
(2S)-3-benzyl-2-[1-[(2-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966574
3-(4-fluorophenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651862

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine?
The IUPAC name of (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine (CID 99966616) is (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine.
What is the SMILES notation for (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine?
The canonical SMILES for (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine is Cc1ccc(CN2CCO[C@H]2c2cn(Cc3ccc(C)cc3)nn2)cc1.
What is the InChIKey of (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine?
The InChIKey is HSVASVKYKQNITK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16-3-7-18(8-4-16)13-24-11-12-26-21(24)20-15-25(23-22-20)14-19-9-5-17(2)6-10-19/h3-10,15,21H,11-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine?
(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine has a molecular weight of 348.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine is sourced from PubChem (CID 99966616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).