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

C13H15N3O4S — CID 117147483

IUPACmethyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2c(C3CCCS(=O)(=O)C3)nnc12
InChIInChI=1S/C13H15N3O4S/c1-20-13(17)10-5-2-6-16-11(14-15-12(10)16)9-4-3-7-21(18,19)8-9/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeyCMYKQBKOVPOGJO-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.81
Rot. Bonds2

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

methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (PubChem CID 117147483) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
PubChem CID117147483
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2c(C3CCCS(=O)(=O)C3)nnc12
InChIInChI=1S/C13H15N3O4S/c1-20-13(17)10-5-2-6-16-11(14-15-12(10)16)9-4-3-7-21(18,19)8-9/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeyCMYKQBKOVPOGJO-UHFFFAOYSA-N
XLogP0.81
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate with MolForge

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Related Compounds

methyl 3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117147397
methyl 3-(1-ethylpiperidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117147420
methyl 3-(1-propan-2-ylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117147559
3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-8-carboxylic acid
CID 117147480
methyl 3-[(cyclopentylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117257442
3-cyclobutyl-N-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 86764840
N-(3-cyclopentyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-methoxybenzamide
CID 86763634
3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 58074688
methyl 3-(piperidin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117147604
3-(8-methylimidazo[1,5-a]pyridin-3-yl)thiane 1,1-dioxide
CID 117146435
methyl 3-cyclohexylimidazo[1,5-a]pyridine-8-carboxylate
CID 117147778
methyl 2-cyclobutyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 117137744

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The IUPAC name of methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (CID 117147483) is methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is COC(=O)c1cccn2c(C3CCCS(=O)(=O)C3)nnc12.
What is the InChIKey of methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The InChIKey is CMYKQBKOVPOGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-20-13(17)10-5-2-6-16-11(14-15-12(10)16)9-4-3-7-21(18,19)8-9/h2,5-6,9H,3-4,7-8H2,1H3.
What are the key properties of methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is sourced from PubChem (CID 117147483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).