6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

C11H7BrF4N4S — CID 44789539

IUPAC6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Fc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1
InChIInChI=1S/C11H6F4N4S.BrH/c12-7-3-1-6(2-4-7)8-5-20-10-17-16-9(11(13,14)15)19(10)18-8;/h1-4H,5H2;1H
InChIKeyVGYYMHBHEPNNBE-UHFFFAOYSA-N
MW383.17 g/mol
LogP3.37
Rot. Bonds1

About 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide

6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 44789539) has the molecular formula C11H7BrF4N4S and a molecular weight of 383.17 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID44789539
Molecular FormulaC11H7BrF4N4S
Molecular Weight383.17 g/mol
Exact Mass381.95
IUPAC Name6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Fc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1
InChIInChI=1S/C11H6F4N4S.BrH/c12-7-3-1-6(2-4-7)8-5-20-10-17-16-9(11(13,14)15)19(10)18-8;/h1-4H,5H2;1H
InChIKeyVGYYMHBHEPNNBE-UHFFFAOYSA-N
XLogP3.37
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 44789539) is 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.Fc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is VGYYMHBHEPNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N4S.BrH/c12-7-3-1-6(2-4-7)8-5-20-10-17-16-9(11(13,14)15)19(10)18-8;/h1-4H,5H2;1H.
What are the key properties of 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 383.17 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 44789539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).