3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H6ClFN4OS — CID 45495364

IUPAC3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(Cl)ccc1-c1nnc2sc(-c3ccco3)nn12
InChIInChI=1S/C13H6ClFN4OS/c14-7-3-4-8(9(15)6-7)11-16-17-13-19(11)18-12(21-13)10-2-1-5-20-10/h1-6H
InChIKeyYKAITXVEYRESRS-UHFFFAOYSA-N
MW320.74 g/mol
LogP3.91
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 45495364) has the molecular formula C13H6ClFN4OS and a molecular weight of 320.74 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID45495364
Molecular FormulaC13H6ClFN4OS
Molecular Weight320.74 g/mol
Exact Mass319.99
IUPAC Name3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(Cl)ccc1-c1nnc2sc(-c3ccco3)nn12
InChIInChI=1S/C13H6ClFN4OS/c14-7-3-4-8(9(15)6-7)11-16-17-13-19(11)18-12(21-13)10-2-1-5-20-10/h1-6H
InChIKeyYKAITXVEYRESRS-UHFFFAOYSA-N
XLogP3.91
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 45495364) is 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cc(Cl)ccc1-c1nnc2sc(-c3ccco3)nn12.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YKAITXVEYRESRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN4OS/c14-7-3-4-8(9(15)6-7)11-16-17-13-19(11)18-12(21-13)10-2-1-5-20-10/h1-6H.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 320.74 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 45495364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).