methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate

C20H20N4O3 — CID 132654626

IUPACmethyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C3OCCN3c3ccccc3)nn2)cc1
InChIInChI=1S/C20H20N4O3/c1-26-20(25)16-9-7-15(8-10-16)13-23-14-18(21-22-23)19-24(11-12-27-19)17-5-3-2-4-6-17/h2-10,14,19H,11-13H2,1H3
InChIKeyOGUHFIDANKABSR-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate

methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate (PubChem CID 132654626) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate
PubChem CID132654626
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C3OCCN3c3ccccc3)nn2)cc1
InChIInChI=1S/C20H20N4O3/c1-26-20(25)16-9-7-15(8-10-16)13-23-14-18(21-22-23)19-24(11-12-27-19)17-5-3-2-4-6-17/h2-10,14,19H,11-13H2,1H3
InChIKeyOGUHFIDANKABSR-UHFFFAOYSA-N
XLogP2.65
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966518
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132650818
methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966275
methyl 3-[[4-[(2R)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966563
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 99966142
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 132655335
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132658083
2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132652150
4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 132654360
4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966515
(2R)-2-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-(3-methoxyphenyl)-1,3-oxazolidine
CID 99966382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate (CID 132654626) is methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(C3OCCN3c3ccccc3)nn2)cc1.
What is the InChIKey of methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate?
The InChIKey is OGUHFIDANKABSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-26-20(25)16-9-7-15(8-10-16)13-23-14-18(21-22-23)19-24(11-12-27-19)17-5-3-2-4-6-17/h2-10,14,19H,11-13H2,1H3.
What are the key properties of methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate?
methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate has a molecular weight of 364.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 132654626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).