2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile

C13H7BrN4S — CID 107279763

IUPAC2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2nnc3ccccn23)cc1Br
InChIInChI=1S/C13H7BrN4S/c14-11-7-10(5-4-9(11)8-15)19-13-17-16-12-3-1-2-6-18(12)13/h1-7H
InChIKeyXBQYGMWATAPSIY-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.51
Rot. Bonds2

About 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile

2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile (PubChem CID 107279763) has the molecular formula C13H7BrN4S and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile
PubChem CID107279763
Molecular FormulaC13H7BrN4S
Molecular Weight331.20 g/mol
Exact Mass329.96
IUPAC Name2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2nnc3ccccn23)cc1Br
InChIInChI=1S/C13H7BrN4S/c14-11-7-10(5-4-9(11)8-15)19-13-17-16-12-3-1-2-6-18(12)13/h1-7H
InChIKeyXBQYGMWATAPSIY-UHFFFAOYSA-N
XLogP3.51
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline
CID 55132687
2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 107279701
3-[(3,5-dibromo-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 113413907
4,6-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyridine-3-carbonitrile
CID 17469534
2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
CID 106791672
2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 63820038
(1R)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanol
CID 55238535
1,3-dimethyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrazole-4-carbonitrile
CID 63752524
2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 107279805
2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 107279780
1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]butan-2-amine
CID 63819025
2-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054977

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile (CID 107279763) is 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile is N#Cc1ccc(Sc2nnc3ccccn23)cc1Br.
What is the InChIKey of 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile?
The InChIKey is XBQYGMWATAPSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN4S/c14-11-7-10(5-4-9(11)8-15)19-13-17-16-12-3-1-2-6-18(12)13/h1-7H.
What are the key properties of 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile?
2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile has a molecular weight of 331.20 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107279763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).