6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C13H8BrN5S2 — CID 3239128

IUPAC6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1
InChIInChI=1S/C13H8BrN5S2/c14-11-4-3-10(21-11)9-7-20-13-17-16-12(19(13)18-9)8-2-1-5-15-6-8/h1-6H,7H2
InChIKeyBWZYOZQETLHLMP-UHFFFAOYSA-N
MW378.28 g/mol
LogP3.52
Rot. Bonds2

About 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3239128) has the molecular formula C13H8BrN5S2 and a molecular weight of 378.28 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3239128
Molecular FormulaC13H8BrN5S2
Molecular Weight378.28 g/mol
Exact Mass376.94
IUPAC Name6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1
InChIInChI=1S/C13H8BrN5S2/c14-11-4-3-10(21-11)9-7-20-13-17-16-12(19(13)18-9)8-2-1-5-15-6-8/h1-6H,7H2
InChIKeyBWZYOZQETLHLMP-UHFFFAOYSA-N
XLogP3.52
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3239128) is 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Brc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1.
What is the InChIKey of 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BWZYOZQETLHLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5S2/c14-11-4-3-10(21-11)9-7-20-13-17-16-12(19(13)18-9)8-2-1-5-15-6-8/h1-6H,7H2.
What are the key properties of 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 378.28 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3239128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).