ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate

C18H23BFN3O4S — CID 171113948

IUPACethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccsc2)nn1
InChIInChI=1S/C18H23BFN3O4S/c1-6-25-16(24)14-10-23(22-21-14)9-13(12-7-8-28-11-12)15(20)19-26-17(2,3)18(4,5)27-19/h7-8,10-11H,6,9H2,1-5H3
InChIKeyIADZIRBGRQXRBZ-UHFFFAOYSA-N
MW407.28 g/mol
LogP3.53
Rot. Bonds6

About ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate

ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate (PubChem CID 171113948) has the molecular formula C18H23BFN3O4S and a molecular weight of 407.28 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate
PubChem CID171113948
Molecular FormulaC18H23BFN3O4S
Molecular Weight407.28 g/mol
Exact Mass407.15
IUPAC Nameethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccsc2)nn1
InChIInChI=1S/C18H23BFN3O4S/c1-6-25-16(24)14-10-23(22-21-14)9-13(12-7-8-28-11-12)15(20)19-26-17(2,3)18(4,5)27-19/h7-8,10-11H,6,9H2,1-5H3
InChIKeyIADZIRBGRQXRBZ-UHFFFAOYSA-N
XLogP3.53
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate (CID 171113948) is ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccsc2)nn1.
What is the InChIKey of ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate?
The InChIKey is IADZIRBGRQXRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O4S/c1-6-25-16(24)14-10-23(22-21-14)9-13(12-7-8-28-11-12)15(20)19-26-17(2,3)18(4,5)27-19/h7-8,10-11H,6,9H2,1-5H3.
What are the key properties of ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate?
ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate has a molecular weight of 407.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate is sourced from PubChem (CID 171113948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).