3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H11FN4O2S — CID 850539

IUPAC3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nn2c(COc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C12H11FN4O2S/c1-18-7-11-16-17-10(14-15-12(17)20-11)6-19-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyGLKYGNGNPIXOSY-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.05
Rot. Bonds5

About 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850539) has the molecular formula C12H11FN4O2S and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850539
Molecular FormulaC12H11FN4O2S
Molecular Weight294.31 g/mol
Exact Mass294.06
IUPAC Name3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nn2c(COc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C12H11FN4O2S/c1-18-7-11-16-17-10(14-15-12(17)20-11)6-19-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeyGLKYGNGNPIXOSY-UHFFFAOYSA-N
XLogP2.05
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850539) is 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COCc1nn2c(COc3ccc(F)cc3)nnc2s1.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GLKYGNGNPIXOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2S/c1-18-7-11-16-17-10(14-15-12(17)20-11)6-19-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 294.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).