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

C16H11FN4OS — CID 44592577

IUPAC3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccccc1-c1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C16H11FN4OS/c17-13-9-5-4-8-12(13)15-18-19-16-21(15)20-14(23-16)10-22-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyBEWVEWXXUGSCAM-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.57
Rot. Bonds4

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

3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 44592577) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID44592577
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccccc1-c1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C16H11FN4OS/c17-13-9-5-4-8-12(13)15-18-19-16-21(15)20-14(23-16)10-22-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyBEWVEWXXUGSCAM-UHFFFAOYSA-N
XLogP3.57
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 44592577) is 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccccc1-c1nnc2sc(COc3ccccc3)nn12.
What is the InChIKey of 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BEWVEWXXUGSCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-13-9-5-4-8-12(13)15-18-19-16-21(15)20-14(23-16)10-22-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 326.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 44592577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).