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

C8H7BrN4O2 — CID 141078002

IUPAC5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NCC(Cn2cc(C#CBr)nn2)O1
InChIInChI=1S/C8H7BrN4O2/c9-2-1-6-4-13(12-11-6)5-7-3-10-8(14)15-7/h4,7H,3,5H2,(H,10,14)
InChIKeyWRUZELBYQOWXDW-UHFFFAOYSA-N
MW271.07 g/mol
LogP0.09
Rot. Bonds2

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

5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 141078002) has the molecular formula C8H7BrN4O2 and a molecular weight of 271.07 g/mol. Its IUPAC name is 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID141078002
Molecular FormulaC8H7BrN4O2
Molecular Weight271.07 g/mol
Exact Mass269.98
IUPAC Name5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NCC(Cn2cc(C#CBr)nn2)O1
InChIInChI=1S/C8H7BrN4O2/c9-2-1-6-4-13(12-11-6)5-7-3-10-8(14)15-7/h4,7H,3,5H2,(H,10,14)
InChIKeyWRUZELBYQOWXDW-UHFFFAOYSA-N
XLogP0.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(Fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 58840986
5-[[4-(Trifluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 141077997
5-[[4-(Aminomethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 62055901
(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-[4-(Dimethylamino)but-2-ynyl]triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 141078000
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
5-[[4-(3-Hydroxyprop-1-ynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 141078009
methyl N-[[1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]triazol-4-yl]methyl]carbamate
CID 141078010
5-[[4-(Chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 141078013

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 141078002) is 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is O=C1NCC(Cn2cc(C#CBr)nn2)O1.
What is the InChIKey of 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is WRUZELBYQOWXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O2/c9-2-1-6-4-13(12-11-6)5-7-3-10-8(14)15-7/h4,7H,3,5H2,(H,10,14).
What are the key properties of 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 271.07 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-bromoethynyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 141078002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).