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

C13H8Br2N5S2- — CID 53314030

IUPAC6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide
SMILESBrc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1.[Br-]
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/p-1
InChIKeyIDLRETNTTCRVEB-UHFFFAOYSA-M
MW458.18 g/mol
LogP0.53
Rot. Bonds2

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

6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide (PubChem CID 53314030) has the molecular formula C13H8Br2N5S2- and a molecular weight of 458.18 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 bromide.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide
PubChem CID53314030
Molecular FormulaC13H8Br2N5S2-
Molecular Weight458.18 g/mol
Exact Mass455.86
IUPAC Name6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide
SMILESBrc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1.[Br-]
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/p-1
InChIKeyIDLRETNTTCRVEB-UHFFFAOYSA-M
XLogP0.53
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.18
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3239128
6-(3-bromophenyl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588404
6-(3-nitrophenyl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 866332
6-(4-bromophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 650338
3-(4-methylphenyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3515068
3-(3-methylphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136693
6-(2-bromophenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3753993
3-(3-fluorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588374
3-[5-[5-[5-(5-pyridin-3-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyridine
CID 102393188
6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136664
3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588400
3-(3-methoxyphenyl)-6-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3710498

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 bromide?
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 bromide (CID 53314030) is 6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide.
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 bromide?
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 bromide is Brc1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)s1.[Br-].
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 bromide?
The InChIKey is IDLRETNTTCRVEB-UHFFFAOYSA-M. 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/p-1.
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 bromide?
6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine bromide has a molecular weight of 458.18 g/mol, XLogP of 0.53, 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 bromide is sourced from PubChem (CID 53314030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).