3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H11FN4OS — CID 666433

IUPAC3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIInChI=1S/C16H11FN4OS/c1-22-13-8-4-11(5-9-13)15-20-21-14(18-19-16(21)23-15)10-2-6-12(17)7-3-10/h2-9H,1H3
InChIKeyOSESDAJIOWFKNQ-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.67
Rot. Bonds3

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

3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666433) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666433
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIInChI=1S/C16H11FN4OS/c1-22-13-8-4-11(5-9-13)15-20-21-14(18-19-16(21)23-15)10-2-6-12(17)7-3-10/h2-9H,1H3
InChIKeyOSESDAJIOWFKNQ-UHFFFAOYSA-N
XLogP3.67
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666433) is 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OSESDAJIOWFKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c1-22-13-8-4-11(5-9-13)15-20-21-14(18-19-16(21)23-15)10-2-6-12(17)7-3-10/h2-9H,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 326.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).