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

C17H13FN4OS — CID 2228943

IUPAC6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIInChI=1S/C17H13FN4OS/c1-2-23-14-9-5-12(6-10-14)16-21-22-15(19-20-17(22)24-16)11-3-7-13(18)8-4-11/h3-10H,2H2,1H3
InChIKeyBUWQZKYTLWJJOZ-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.06
Rot. Bonds4

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

6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2228943) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2228943
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIInChI=1S/C17H13FN4OS/c1-2-23-14-9-5-12(6-10-14)16-21-22-15(19-20-17(22)24-16)11-3-7-13(18)8-4-11/h3-10H,2H2,1H3
InChIKeyBUWQZKYTLWJJOZ-UHFFFAOYSA-N
XLogP4.06
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2228943) is 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BUWQZKYTLWJJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c1-2-23-14-9-5-12(6-10-14)16-21-22-15(19-20-17(22)24-16)11-3-7-13(18)8-4-11/h3-10H,2H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 340.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2228943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).