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

C13H9Br2N5S2 — CID 6603309

IUPAC6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Brc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1
InChIInChI=1S/C13H8BrN5S2.BrH/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;1H
InChIKeyIDLRETNTTCRVEB-UHFFFAOYSA-N
MW459.19 g/mol
LogP4.10
Rot. Bonds2

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

6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 6603309) has the molecular formula C13H9Br2N5S2 and a molecular weight of 459.19 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;hydrobromide.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID6603309
Molecular FormulaC13H9Br2N5S2
Molecular Weight459.19 g/mol
Exact Mass456.87
IUPAC Name6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.Brc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1
InChIInChI=1S/C13H8BrN5S2.BrH/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;1H
InChIKeyIDLRETNTTCRVEB-UHFFFAOYSA-N
XLogP4.10
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.19
LogP ≤ 54.10
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;hydrobromide?
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;hydrobromide (CID 6603309) is 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
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;hydrobromide?
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;hydrobromide is Br.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;hydrobromide?
The InChIKey is IDLRETNTTCRVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5S2.BrH/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;1H.
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;hydrobromide?
6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 459.19 g/mol, XLogP of 4.10, 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;hydrobromide is sourced from PubChem (CID 6603309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).