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

C16H10BrFN4S — CID 3770239

IUPAC6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
InChIInChI=1S/C16H10BrFN4S/c17-12-5-1-10(2-6-12)14-9-23-16-20-19-15(22(16)21-14)11-3-7-13(18)8-4-11/h1-8H,9H2
InChIKeyACIXSJRURUMORF-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.20
Rot. Bonds2

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

6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3770239) has the molecular formula C16H10BrFN4S and a molecular weight of 389.25 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3770239
Molecular FormulaC16H10BrFN4S
Molecular Weight389.25 g/mol
Exact Mass387.98
IUPAC Name6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
InChIInChI=1S/C16H10BrFN4S/c17-12-5-1-10(2-6-12)14-9-23-16-20-19-15(22(16)21-14)11-3-7-13(18)8-4-11/h1-8H,9H2
InChIKeyACIXSJRURUMORF-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 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3770239) is 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Fc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1.
What is the InChIKey of 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is ACIXSJRURUMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4S/c17-12-5-1-10(2-6-12)14-9-23-16-20-19-15(22(16)21-14)11-3-7-13(18)8-4-11/h1-8H,9H2.
What are the key properties of 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-bromophenyl)-3-(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 6-(4-bromophenyl)-3-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3770239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).