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

C20H21BrN4O — CID 132664377

IUPAC2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
SMILESCc1cccc(CN2CCOC2c2cn(Cc3cccc(Br)c3)nn2)c1
InChIInChI=1S/C20H21BrN4O/c1-15-4-2-5-16(10-15)12-24-8-9-26-20(24)19-14-25(23-22-19)13-17-6-3-7-18(21)11-17/h2-7,10-11,14,20H,8-9,12-13H2,1H3
InChIKeyXPFWCTSNRYEFGS-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.93
Rot. Bonds5

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

2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine (PubChem CID 132664377) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine.

Molecular Properties

Compound Name2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
PubChem CID132664377
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
SMILESCc1cccc(CN2CCOC2c2cn(Cc3cccc(Br)c3)nn2)c1
InChIInChI=1S/C20H21BrN4O/c1-15-4-2-5-16(10-15)12-24-8-9-26-20(24)19-14-25(23-22-19)13-17-6-3-7-18(21)11-17/h2-7,10-11,14,20H,8-9,12-13H2,1H3
InChIKeyXPFWCTSNRYEFGS-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
(2R)-3-benzyl-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966607
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
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-ethylphenyl)-1,3-oxazolidine
CID 99966524
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
CID 99966479
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 99966623

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine?
The IUPAC name of 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine (CID 132664377) is 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine.
What is the SMILES notation for 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine?
The canonical SMILES for 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine is Cc1cccc(CN2CCOC2c2cn(Cc3cccc(Br)c3)nn2)c1.
What is the InChIKey of 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine?
The InChIKey is XPFWCTSNRYEFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-15-4-2-5-16(10-15)12-24-8-9-26-20(24)19-14-25(23-22-19)13-17-6-3-7-18(21)11-17/h2-7,10-11,14,20H,8-9,12-13H2,1H3.
What are the key properties of 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine?
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine has a molecular weight of 413.32 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine is sourced from PubChem (CID 132664377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).