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

C12H13N3OS — CID 117131369

IUPAC2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde
SMILESO=Cc1cccc2nc(CC3CCSC3)nn12
InChIInChI=1S/C12H13N3OS/c16-7-10-2-1-3-12-13-11(14-15(10)12)6-9-4-5-17-8-9/h1-3,7,9H,4-6,8H2
InChIKeySTCSQECFVIFSID-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.84
Rot. Bonds3

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

2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde (PubChem CID 117131369) 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-5-carbaldehyde.

Molecular Properties

Compound Name2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde
PubChem CID117131369
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde
SMILESO=Cc1cccc2nc(CC3CCSC3)nn12
InChIInChI=1S/C12H13N3OS/c16-7-10-2-1-3-12-13-11(14-15(10)12)6-9-4-5-17-8-9/h1-3,7,9H,4-6,8H2
InChIKeySTCSQECFVIFSID-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-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117133751
2-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde
CID 117131019
2-(1-ethylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde
CID 117131247
5-chloro-2-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117131417
2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117155272
2-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117154693
3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138870
4-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117131468
8-methyl-2-(thian-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117136981
1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde
CID 131048543
2-[(1-ethylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117131561
2-[(1-methylpiperidin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117132360

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde?
The IUPAC name of 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde (CID 117131369) is 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde.
What is the SMILES notation for 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde?
The canonical SMILES for 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde is O=Cc1cccc2nc(CC3CCSC3)nn12.
What is the InChIKey of 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde?
The InChIKey is STCSQECFVIFSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c16-7-10-2-1-3-12-13-11(14-15(10)12)6-9-4-5-17-8-9/h1-3,7,9H,4-6,8H2.
What are the key properties of 2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde?
2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-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-5-carbaldehyde is sourced from PubChem (CID 117131369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).