5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole

C17H11ClFN5OS2 — CID 11339143

IUPAC5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole
SMILESFc1ccc(Cl)cc1-c1nc(C2CCn3c(nnc3-c3cccs3)S2)no1
InChIInChI=1S/C17H11ClFN5OS2/c18-9-3-4-11(19)10(8-9)16-20-14(23-25-16)12-5-6-24-15(13-2-1-7-26-13)21-22-17(24)27-12/h1-4,7-8,12H,5-6H2
InChIKeyUAUWITXUFVELMI-UHFFFAOYSA-N
MW419.89 g/mol
LogP5.09
Rot. Bonds3

About 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole

5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole (PubChem CID 11339143) has the molecular formula C17H11ClFN5OS2 and a molecular weight of 419.89 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole
PubChem CID11339143
Molecular FormulaC17H11ClFN5OS2
Molecular Weight419.89 g/mol
Exact Mass419.01
IUPAC Name5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole
SMILESFc1ccc(Cl)cc1-c1nc(C2CCn3c(nnc3-c3cccs3)S2)no1
InChIInChI=1S/C17H11ClFN5OS2/c18-9-3-4-11(19)10(8-9)16-20-14(23-25-16)12-5-6-24-15(13-2-1-7-26-13)21-22-17(24)27-12/h1-4,7-8,12H,5-6H2
InChIKeyUAUWITXUFVELMI-UHFFFAOYSA-N
XLogP5.09
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.89
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole (CID 11339143) is 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole is Fc1ccc(Cl)cc1-c1nc(C2CCn3c(nnc3-c3cccs3)S2)no1.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole?
The InChIKey is UAUWITXUFVELMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5OS2/c18-9-3-4-11(19)10(8-9)16-20-14(23-25-16)12-5-6-24-15(13-2-1-7-26-13)21-22-17(24)27-12/h1-4,7-8,12H,5-6H2.
What are the key properties of 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole?
5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole has a molecular weight of 419.89 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-7-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 11339143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).