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

C16H10BrFN4S — CID 3544016

IUPAC3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1
InChIInChI=1S/C16H10BrFN4S/c17-12-5-1-11(2-6-12)15-19-20-16-22(15)21-14(9-23-16)10-3-7-13(18)8-4-10/h1-8H,9H2
InChIKeyGLLBTPXRCSTVEK-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.20
Rot. Bonds2

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

3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3544016) has the molecular formula C16H10BrFN4S and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3544016
Molecular FormulaC16H10BrFN4S
Molecular Weight389.25 g/mol
Exact Mass387.98
IUPAC Name3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1
InChIInChI=1S/C16H10BrFN4S/c17-12-5-1-11(2-6-12)15-19-20-16-22(15)21-14(9-23-16)10-3-7-13(18)8-4-10/h1-8H,9H2
InChIKeyGLLBTPXRCSTVEK-UHFFFAOYSA-N
XLogP4.20
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3544016) is 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Fc1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is GLLBTPXRCSTVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4S/c17-12-5-1-11(2-6-12)15-19-20-16-22(15)21-14(9-23-16)10-3-7-13(18)8-4-10/h1-8H,9H2.
What are the key properties of 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 389.25 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3544016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).