3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde

C12H13N3O3S — CID 117146022

IUPAC3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde
SMILESO=Cc1cccn2c(CC3CCCS3(=O)=O)nnc12
InChIInChI=1S/C12H13N3O3S/c16-8-9-3-1-5-15-11(13-14-12(9)15)7-10-4-2-6-19(10,17)18/h1,3,5,8,10H,2,4,6-7H2
InChIKeyUFLZWTBFPPJIDM-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.66
Rot. Bonds3

About 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde

3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde (PubChem CID 117146022) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde
PubChem CID117146022
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde
SMILESO=Cc1cccn2c(CC3CCCS3(=O)=O)nnc12
InChIInChI=1S/C12H13N3O3S/c16-8-9-3-1-5-15-11(13-14-12(9)15)7-10-4-2-6-19(10,17)18/h1,3,5,8,10H,2,4,6-7H2
InChIKeyUFLZWTBFPPJIDM-UHFFFAOYSA-N
XLogP0.66
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde?
The IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde (CID 117146022) is 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde.
What is the SMILES notation for 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde?
The canonical SMILES for 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde is O=Cc1cccn2c(CC3CCCS3(=O)=O)nnc12.
What is the InChIKey of 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde?
The InChIKey is UFLZWTBFPPJIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-8-9-3-1-5-15-11(13-14-12(9)15)7-10-4-2-6-19(10,17)18/h1,3,5,8,10H,2,4,6-7H2.
What are the key properties of 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde?
3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde has a molecular weight of 279.32 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbaldehyde is sourced from PubChem (CID 117146022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).