5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one

C12H17N5O2 — CID 141078000

IUPAC5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCN(C)CC#CCc1cn(CC2CNC(=O)O2)nn1
InChIInChI=1S/C12H17N5O2/c1-16(2)6-4-3-5-10-8-17(15-14-10)9-11-7-13-12(18)19-11/h8,11H,5-7,9H2,1-2H3,(H,13,18)
InChIKeyLWNBHUKVGAJHIS-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.51
Rot. Bonds4

About 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one

5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 141078000) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID141078000
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCN(C)CC#CCc1cn(CC2CNC(=O)O2)nn1
InChIInChI=1S/C12H17N5O2/c1-16(2)6-4-3-5-10-8-17(15-14-10)9-11-7-13-12(18)19-11/h8,11H,5-7,9H2,1-2H3,(H,13,18)
InChIKeyLWNBHUKVGAJHIS-UHFFFAOYSA-N
XLogP-0.51
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[2-[[(1S)-1-[1-(oxetan-3-yl)triazol-4-yl]ethyl]amino]ethyl]carbamate
CID 164638533
5-[[4-(Fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 58840986
(5R)-3-methyl-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 57588285
5-[[4-(Aminomethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 62055901
5-[[4-(2-Hydroxyethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 62400194
(5R)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 141075048
5-[(4-Methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 141077356
5-[[4-(4-Morpholin-4-ylbut-2-ynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 141077995
5-[[4-(2-Bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 141078002
5-[[4-[4-(Diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 141078003
5-[(4-Prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 141078004
N,N-dimethyl-2-[1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]triazol-4-yl]acetamide
CID 141078008

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 141078000) is 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one is CN(C)CC#CCc1cn(CC2CNC(=O)O2)nn1.
What is the InChIKey of 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is LWNBHUKVGAJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-16(2)6-4-3-5-10-8-17(15-14-10)9-11-7-13-12(18)19-11/h8,11H,5-7,9H2,1-2H3,(H,13,18).
What are the key properties of 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 263.30 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 141078000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).