7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine

C12H14BrN3S — CID 117144306

IUPAC7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESBrc1ccn2c(CC3CCCSC3)nnc2c1
InChIInChI=1S/C12H14BrN3S/c13-10-3-4-16-11(14-15-12(16)7-10)6-9-2-1-5-17-8-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyGBYRUUOBYKIAMV-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.18
Rot. Bonds2

About 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine

7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 117144306) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID117144306
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESBrc1ccn2c(CC3CCCSC3)nnc2c1
InChIInChI=1S/C12H14BrN3S/c13-10-3-4-16-11(14-15-12(16)7-10)6-9-2-1-5-17-8-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyGBYRUUOBYKIAMV-UHFFFAOYSA-N
XLogP3.18
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117144305
3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138870
methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117144980
8-chloro-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117146756
7-bromo-3-[(1-ethylpyrrolidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117144220
2-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 83867856
7-bromo-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 53393311
4-bromo-6-(thian-3-ylmethyl)pyridazin-3-amine
CID 117106269
[3-(piperidin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine
CID 117143329
7-methoxy-3-[(1-methylpiperidin-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117143037
3-(thiolan-3-ylmethyl)imidazo[1,5-a]pyridin-7-amine
CID 117143877
3-(piperidin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117143951

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 117144306) is 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine is Brc1ccn2c(CC3CCCSC3)nnc2c1.
What is the InChIKey of 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is GBYRUUOBYKIAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c13-10-3-4-16-11(14-15-12(16)7-10)6-9-2-1-5-17-8-9/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine?
7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 312.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 117144306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).