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

C14H9BrN4OS — CID 3456290

IUPAC6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1
InChIInChI=1S/C14H9BrN4OS/c15-10-5-2-1-4-9(10)11-8-21-14-17-16-13(19(14)18-11)12-6-3-7-20-12/h1-7H,8H2
InChIKeyJOYKKAGOTSUDBM-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.66
Rot. Bonds2

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

6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3456290) has the molecular formula C14H9BrN4OS and a molecular weight of 361.22 g/mol. Its IUPAC name is 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3456290
Molecular FormulaC14H9BrN4OS
Molecular Weight361.22 g/mol
Exact Mass359.97
IUPAC Name6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1
InChIInChI=1S/C14H9BrN4OS/c15-10-5-2-1-4-9(10)11-8-21-14-17-16-13(19(14)18-11)12-6-3-7-20-12/h1-7H,8H2
InChIKeyJOYKKAGOTSUDBM-UHFFFAOYSA-N
XLogP3.66
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3456290) is 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Brc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1.
What is the InChIKey of 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JOYKKAGOTSUDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4OS/c15-10-5-2-1-4-9(10)11-8-21-14-17-16-13(19(14)18-11)12-6-3-7-20-12/h1-7H,8H2.
What are the key properties of 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 361.22 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3456290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).