2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde

C12H13N3OS — CID 117133751

IUPAC2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
SMILESO=Cc1ccn2nc(CC3CCSC3)nc2c1
InChIInChI=1S/C12H13N3OS/c16-7-9-1-3-15-12(6-9)13-11(14-15)5-10-2-4-17-8-10/h1,3,6-7,10H,2,4-5,8H2
InChIKeyLRDBNKGQBCIWBK-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.84
Rot. Bonds3

About 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde

2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde (PubChem CID 117133751) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde.

Molecular Properties

Compound Name2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
PubChem CID117133751
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
SMILESO=Cc1ccn2nc(CC3CCSC3)nc2c1
InChIInChI=1S/C12H13N3OS/c16-7-9-1-3-15-12(6-9)13-11(14-15)5-10-2-4-17-8-10/h1,3,6-7,10H,2,4-5,8H2
InChIKeyLRDBNKGQBCIWBK-UHFFFAOYSA-N
XLogP1.84
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117133878
2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde
CID 117131369
2-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117135596
2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 115003600
2-(1-methylpyrrolidin-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117133495
2-(1-ethylpiperidin-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117134274
2-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 115003601
2-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117129197
2-[(1-methylpyrrolidin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117129065
8-methyl-2-(thian-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117136981
7-chloro-2-(thiolan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117134433
2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117155272

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde?
The IUPAC name of 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde (CID 117133751) is 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde.
What is the SMILES notation for 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde?
The canonical SMILES for 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde is O=Cc1ccn2nc(CC3CCSC3)nc2c1.
What is the InChIKey of 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde?
The InChIKey is LRDBNKGQBCIWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c16-7-9-1-3-15-12(6-9)13-11(14-15)5-10-2-4-17-8-10/h1,3,6-7,10H,2,4-5,8H2.
What are the key properties of 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde?
2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde has a molecular weight of 247.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde is sourced from PubChem (CID 117133751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).