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

C11H8BrF3N4S — CID 24747647

IUPAC6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.FC(F)(F)c1nnc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C11H7F3N4S.BrH/c12-11(13,14)9-15-16-10-18(9)17-8(6-19-10)7-4-2-1-3-5-7;/h1-5H,6H2;1H
InChIKeyXNJSGGAKKYCIED-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.23
Rot. Bonds1

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

6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 24747647) has the molecular formula C11H8BrF3N4S and a molecular weight of 365.18 g/mol. Its IUPAC name is 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID24747647
Molecular FormulaC11H8BrF3N4S
Molecular Weight365.18 g/mol
Exact Mass363.96
IUPAC Name6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.FC(F)(F)c1nnc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C11H7F3N4S.BrH/c12-11(13,14)9-15-16-10-18(9)17-8(6-19-10)7-4-2-1-3-5-7;/h1-5H,6H2;1H
InChIKeyXNJSGGAKKYCIED-UHFFFAOYSA-N
XLogP3.23
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 24747647) is 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.FC(F)(F)c1nnc2n1N=C(c1ccccc1)CS2.
What is the InChIKey of 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is XNJSGGAKKYCIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4S.BrH/c12-11(13,14)9-15-16-10-18(9)17-8(6-19-10)7-4-2-1-3-5-7;/h1-5H,6H2;1H.
What are the key properties of 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 365.18 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 24747647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).