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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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).