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

C20H21BrN4O — CID 99966524

IUPAC(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
SMILESCCc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(Br)c3)nn2)cc1
InChIInChI=1S/C20H21BrN4O/c1-2-15-6-8-18(9-7-15)25-10-11-26-20(25)19-14-24(23-22-19)13-16-4-3-5-17(21)12-16/h3-9,12,14,20H,2,10-11,13H2,1H3/t20-/m0/s1
InChIKeyZYUKXDJVTQVBLL-FQEVSTJZSA-N
MW413.32 g/mol
LogP4.19
Rot. Bonds5

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

(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine (PubChem CID 99966524) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
PubChem CID99966524
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
SMILESCCc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(Br)c3)nn2)cc1
InChIInChI=1S/C20H21BrN4O/c1-2-15-6-8-18(9-7-15)25-10-11-26-20(25)19-14-24(23-22-19)13-16-4-3-5-17(21)12-16/h3-9,12,14,20H,2,10-11,13H2,1H3/t20-/m0/s1
InChIKeyZYUKXDJVTQVBLL-FQEVSTJZSA-N
XLogP4.19
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132658083
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
CID 99966479
3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132661621
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 132655335
methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966518
4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966515
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132664377
(2R)-3-benzyl-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966607
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132658698
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 99966142

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine?
The IUPAC name of (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine (CID 99966524) is (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine.
What is the SMILES notation for (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine?
The canonical SMILES for (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine is CCc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(Br)c3)nn2)cc1.
What is the InChIKey of (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine?
The InChIKey is ZYUKXDJVTQVBLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-2-15-6-8-18(9-7-15)25-10-11-26-20(25)19-14-24(23-22-19)13-16-4-3-5-17(21)12-16/h3-9,12,14,20H,2,10-11,13H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine?
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine has a molecular weight of 413.32 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine is sourced from PubChem (CID 99966524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).