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

C14H21N5O2 — CID 141078003

IUPAC5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCCN(CC)CC#CCc1cn(CC2CNC(=O)O2)nn1
InChIInChI=1S/C14H21N5O2/c1-3-18(4-2)8-6-5-7-12-10-19(17-16-12)11-13-9-15-14(20)21-13/h10,13H,3-4,7-9,11H2,1-2H3,(H,15,20)
InChIKeyKMCCIDPPYPLZFX-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.27
Rot. Bonds6

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

5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 141078003) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID141078003
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCCN(CC)CC#CCc1cn(CC2CNC(=O)O2)nn1
InChIInChI=1S/C14H21N5O2/c1-3-18(4-2)8-6-5-7-12-10-19(17-16-12)11-13-9-15-14(20)21-13/h10,13H,3-4,7-9,11H2,1-2H3,(H,15,20)
InChIKeyKMCCIDPPYPLZFX-UHFFFAOYSA-N
XLogP0.27
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.27
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-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 141078003) is 5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one is CCN(CC)CC#CCc1cn(CC2CNC(=O)O2)nn1.
What is the InChIKey of 5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is KMCCIDPPYPLZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-3-18(4-2)8-6-5-7-12-10-19(17-16-12)11-13-9-15-14(20)21-13/h10,13H,3-4,7-9,11H2,1-2H3,(H,15,20).
What are the key properties of 5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 291.35 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(diethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 141078003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).