2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol

C13H13FN4OS — CID 136789814

IUPAC2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
SMILESCC(C)(C)c1nnc2sc(-c3ccc(F)cc3O)nn12
InChIInChI=1S/C13H13FN4OS/c1-13(2,3)11-15-16-12-18(11)17-10(20-12)8-5-4-7(14)6-9(8)19/h4-6,19H,1-3H3
InChIKeyAYFSRUYDDWMEPM-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.99
Rot. Bonds1

About 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol

2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol (PubChem CID 136789814) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol.

Molecular Properties

Compound Name2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
PubChem CID136789814
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
SMILESCC(C)(C)c1nnc2sc(-c3ccc(F)cc3O)nn12
InChIInChI=1S/C13H13FN4OS/c1-13(2,3)11-15-16-12-18(11)17-10(20-12)8-5-4-7(14)6-9(8)19/h4-6,19H,1-3H3
InChIKeyAYFSRUYDDWMEPM-UHFFFAOYSA-N
XLogP2.99
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol
CID 136991453
5-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136991416
4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
CID 136903903
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
CID 114353430
3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136751648
4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353429
4-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-3-amine
CID 114353436
2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353531
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136991425
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114354376
3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 164706286
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol?
The IUPAC name of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol (CID 136789814) is 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol.
What is the SMILES notation for 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol?
The canonical SMILES for 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol is CC(C)(C)c1nnc2sc(-c3ccc(F)cc3O)nn12.
What is the InChIKey of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol?
The InChIKey is AYFSRUYDDWMEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-13(2,3)11-15-16-12-18(11)17-10(20-12)8-5-4-7(14)6-9(8)19/h4-6,19H,1-3H3.
What are the key properties of 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol?
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol has a molecular weight of 292.34 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol is sourced from PubChem (CID 136789814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).