2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide

C11H8BrN5OS — CID 110401681

IUPAC2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
SMILESO=C(NCc1nn2cnnc2s1)c1ccccc1Br
InChIInChI=1S/C11H8BrN5OS/c12-8-4-2-1-3-7(8)10(18)13-5-9-16-17-6-14-15-11(17)19-9/h1-4,6H,5H2,(H,13,18)
InChIKeyFRYKZKSNJKDWOT-UHFFFAOYSA-N
MW338.19 g/mol
LogP1.88
Rot. Bonds3

About 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide

2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide (PubChem CID 110401681) has the molecular formula C11H8BrN5OS and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
PubChem CID110401681
Molecular FormulaC11H8BrN5OS
Molecular Weight338.19 g/mol
Exact Mass336.96
IUPAC Name2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
SMILESO=C(NCc1nn2cnnc2s1)c1ccccc1Br
InChIInChI=1S/C11H8BrN5OS/c12-8-4-2-1-3-7(8)10(18)13-5-9-16-17-6-14-15-11(17)19-9/h1-4,6H,5H2,(H,13,18)
InChIKeyFRYKZKSNJKDWOT-UHFFFAOYSA-N
XLogP1.88
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dimethoxy-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
CID 110401691
phenyl N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)carbamate
CID 110401742
3,4-difluoro-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
CID 110401733
2,2-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)propanamide
CID 110401669
2-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 103709233
2-bromo-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)benzamide
CID 90569513
2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810862
2-(2-methylphenyl)-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide
CID 110672973
2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide
CID 110401971
4-phenyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110401561
N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384609
1-cyclohexyl-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)urea
CID 110401716

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide (CID 110401681) is 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide is O=C(NCc1nn2cnnc2s1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide?
The InChIKey is FRYKZKSNJKDWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5OS/c12-8-4-2-1-3-7(8)10(18)13-5-9-16-17-6-14-15-11(17)19-9/h1-4,6H,5H2,(H,13,18).
What are the key properties of 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide?
2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide has a molecular weight of 338.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide is sourced from PubChem (CID 110401681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).