methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate

C13H11ClFN3O4 — CID 123634054

IUPACmethyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate
SMILESC#CCOc1cc(N2NC(C(=O)OC)NC2=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClFN3O4/c1-3-4-22-10-6-9(8(15)5-7(10)14)18-13(20)16-11(17-18)12(19)21-2/h1,5-6,11,17H,4H2,2H3,(H,16,20)
InChIKeyGPEAFNQQVWUPAD-UHFFFAOYSA-N
MW327.70 g/mol
LogP1.02
Rot. Bonds4

About methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate

methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate (PubChem CID 123634054) has the molecular formula C13H11ClFN3O4 and a molecular weight of 327.70 g/mol. Its IUPAC name is methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate
PubChem CID123634054
Molecular FormulaC13H11ClFN3O4
Molecular Weight327.70 g/mol
Exact Mass327.04
IUPAC Namemethyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate
SMILESC#CCOc1cc(N2NC(C(=O)OC)NC2=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClFN3O4/c1-3-4-22-10-6-9(8(15)5-7(10)14)18-13(20)16-11(17-18)12(19)21-2/h1,5-6,11,17H,4H2,2H3,(H,16,20)
InChIKeyGPEAFNQQVWUPAD-UHFFFAOYSA-N
XLogP1.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 51.02
H-Bond Donors ≤ 52
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 methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate (CID 123634054) is methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate is C#CCOc1cc(N2NC(C(=O)OC)NC2=O)c(F)cc1Cl.
What is the InChIKey of methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate?
The InChIKey is GPEAFNQQVWUPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O4/c1-3-4-22-10-6-9(8(15)5-7(10)14)18-13(20)16-11(17-18)12(19)21-2/h1,5-6,11,17H,4H2,2H3,(H,16,20).
What are the key properties of methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate?
methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate has a molecular weight of 327.70 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate is sourced from PubChem (CID 123634054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).