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

C11H7F3N4OS — CID 2031418

IUPAC6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C11H7F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)6-19-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyTUKDNEDTCIDJTB-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.78
Rot. Bonds3

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

6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2031418) has the molecular formula C11H7F3N4OS and a molecular weight of 300.26 g/mol. Its IUPAC name is 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2031418
Molecular FormulaC11H7F3N4OS
Molecular Weight300.26 g/mol
Exact Mass300.03
IUPAC Name6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C11H7F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)6-19-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyTUKDNEDTCIDJTB-UHFFFAOYSA-N
XLogP2.78
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2031418) is 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is FC(F)(F)c1nnc2sc(COc3ccccc3)nn12.
What is the InChIKey of 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is TUKDNEDTCIDJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)6-19-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 300.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2031418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).