5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

C9H10N4O2 — CID 141078004

IUPAC5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESC#CCc1cn(CC2CNC(=O)O2)nn1
InChIInChI=1S/C9H10N4O2/c1-2-3-7-5-13(12-11-7)6-8-4-10-9(14)15-8/h1,5,8H,3-4,6H2,(H,10,14)
InChIKeyJSQQDDJWOROFNN-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.44
Rot. Bonds3

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

5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 141078004) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID141078004
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESC#CCc1cn(CC2CNC(=O)O2)nn1
InChIInChI=1S/C9H10N4O2/c1-2-3-7-5-13(12-11-7)6-8-4-10-9(14)15-8/h1,5,8H,3-4,6H2,(H,10,14)
InChIKeyJSQQDDJWOROFNN-UHFFFAOYSA-N
XLogP-0.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 141078004) is 5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is C#CCc1cn(CC2CNC(=O)O2)nn1.
What is the InChIKey of 5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is JSQQDDJWOROFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-3-7-5-13(12-11-7)6-8-4-10-9(14)15-8/h1,5,8H,3-4,6H2,(H,10,14).
What are the key properties of 5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 206.20 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-prop-2-ynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 141078004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).