3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H10ClFN4OS — CID 26434308

IUPAC3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cl)cc1-c1nnc2sc(-c3ccccc3F)nn12
InChIInChI=1S/C16H10ClFN4OS/c1-23-13-7-6-9(17)8-11(13)14-19-20-16-22(14)21-15(24-16)10-4-2-3-5-12(10)18/h2-8H,1H3
InChIKeyWXBXPFLBKSBFLC-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.32
Rot. Bonds3

About 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 26434308) has the molecular formula C16H10ClFN4OS and a molecular weight of 360.80 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID26434308
Molecular FormulaC16H10ClFN4OS
Molecular Weight360.80 g/mol
Exact Mass360.02
IUPAC Name3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cl)cc1-c1nnc2sc(-c3ccccc3F)nn12
InChIInChI=1S/C16H10ClFN4OS/c1-23-13-7-6-9(17)8-11(13)14-19-20-16-22(14)21-15(24-16)10-4-2-3-5-12(10)18/h2-8H,1H3
InChIKeyWXBXPFLBKSBFLC-UHFFFAOYSA-N
XLogP4.32
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 26434308) is 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cl)cc1-c1nnc2sc(-c3ccccc3F)nn12.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WXBXPFLBKSBFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4OS/c1-23-13-7-6-9(17)8-11(13)14-19-20-16-22(14)21-15(24-16)10-4-2-3-5-12(10)18/h2-8H,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 360.80 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 26434308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).