3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

C12H9BrN4S — CID 115622316

IUPAC3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESBrc1ccc(CSc2nnc3ccccn23)nc1
InChIInChI=1S/C12H9BrN4S/c13-9-4-5-10(14-7-9)8-18-12-16-15-11-3-1-2-6-17(11)12/h1-7H,8H2
InChIKeyJGACUHUJVVEIQN-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.18
Rot. Bonds3

About 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 115622316) has the molecular formula C12H9BrN4S and a molecular weight of 321.20 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID115622316
Molecular FormulaC12H9BrN4S
Molecular Weight321.20 g/mol
Exact Mass319.97
IUPAC Name3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESBrc1ccc(CSc2nnc3ccccn23)nc1
InChIInChI=1S/C12H9BrN4S/c13-9-4-5-10(14-7-9)8-18-12-16-15-11-3-1-2-6-17(11)12/h1-7H,8H2
InChIKeyJGACUHUJVVEIQN-UHFFFAOYSA-N
XLogP3.18
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyrazin-2-amine
CID 103060119
[5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyrazin-2-yl]hydrazine
CID 103062084
N-propyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyrazin-2-amine
CID 103060121
[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenyl]methanamine
CID 62848938
5-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 115622292
5-bromo-2-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridine
CID 115622303
3-[(3,5-dibromo-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 113413907
2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline
CID 115558374
5-chloro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine
CID 62886720
3-[2-(chloromethyl)prop-2-enylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 103066297
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)prop-2-ene-1-thiol
CID 103074186

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 115622316) is 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is Brc1ccc(CSc2nnc3ccccn23)nc1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is JGACUHUJVVEIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S/c13-9-4-5-10(14-7-9)8-18-12-16-15-11-3-1-2-6-17(11)12/h1-7H,8H2.
What are the key properties of 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 321.20 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 115622316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).