2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde

C13H15N3O3S — CID 117133878

IUPAC2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
SMILESO=Cc1ccn2nc(CC3CCS(=O)(=O)CC3)nc2c1
InChIInChI=1S/C13H15N3O3S/c17-9-11-1-4-16-13(8-11)14-12(15-16)7-10-2-5-20(18,19)6-3-10/h1,4,8-10H,2-3,5-7H2
InChIKeyUOPMXPBPBPOKGO-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.91
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde

2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde (PubChem CID 117133878) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
PubChem CID117133878
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
SMILESO=Cc1ccn2nc(CC3CCS(=O)(=O)CC3)nc2c1
InChIInChI=1S/C13H15N3O3S/c17-9-11-1-4-16-13(8-11)14-12(15-16)7-10-2-5-20(18,19)6-3-10/h1,4,8-10H,2-3,5-7H2
InChIKeyUOPMXPBPBPOKGO-UHFFFAOYSA-N
XLogP0.91
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117129230
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-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117129197
2-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 115003601
2-(1-methylpyrrolidin-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117133495
4-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117131468
2-(1-ethylpiperidin-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117134274
2-[(1-methylpyrrolidin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117129065
2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117129768
2-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 102337829

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde (CID 117133878) is 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde is O=Cc1ccn2nc(CC3CCS(=O)(=O)CC3)nc2c1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde?
The InChIKey is UOPMXPBPBPOKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-9-11-1-4-16-13(8-11)14-12(15-16)7-10-2-5-20(18,19)6-3-10/h1,4,8-10H,2-3,5-7H2.
What are the key properties of 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde?
2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde has a molecular weight of 293.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde is sourced from PubChem (CID 117133878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).