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

C21H24N4O — CID 99966663

IUPAC(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCc1cccc(CN2CCO[C@H]2c2cn(Cc3cccc(C)c3)nn2)c1
InChIInChI=1S/C21H24N4O/c1-16-5-3-7-18(11-16)13-24-9-10-26-21(24)20-15-25(23-22-20)14-19-8-4-6-17(2)12-19/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3/t21-/m0/s1
InChIKeyGUTSPLZDELDMEW-NRFANRHFSA-N
MW348.45 g/mol
LogP3.47
Rot. Bonds5

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

(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine (PubChem CID 99966663) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
PubChem CID99966663
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
SMILESCc1cccc(CN2CCO[C@H]2c2cn(Cc3cccc(C)c3)nn2)c1
InChIInChI=1S/C21H24N4O/c1-16-5-3-7-18(11-16)13-24-9-10-26-21(24)20-15-25(23-22-20)14-19-8-4-6-17(2)12-19/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3/t21-/m0/s1
InChIKeyGUTSPLZDELDMEW-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

2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132664377
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
(2R)-3-[(4-methoxyphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966702
(2R)-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99966667
(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966616
(2R)-3-benzyl-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966607
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 99966623
(2R)-2-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidine
CID 99966709
(2S)-3-benzyl-2-[1-[(2-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966574
(2R)-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 99966628

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine?
The IUPAC name of (2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine (CID 99966663) is (2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine.
What is the SMILES notation for (2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine?
The canonical SMILES for (2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine is Cc1cccc(CN2CCO[C@H]2c2cn(Cc3cccc(C)c3)nn2)c1.
What is the InChIKey of (2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine?
The InChIKey is GUTSPLZDELDMEW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16-5-3-7-18(11-16)13-24-9-10-26-21(24)20-15-25(23-22-20)14-19-8-4-6-17(2)12-19/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine?
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-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-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine is sourced from PubChem (CID 99966663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).