methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

C13H15N3O4S — CID 117142477

IUPACmethyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
SMILESCOC(=O)c1cccc2nnc(C3CCS(=O)(=O)CC3)n12
InChIInChI=1S/C13H15N3O4S/c1-20-13(17)10-3-2-4-11-14-15-12(16(10)11)9-5-7-21(18,19)8-6-9/h2-4,9H,5-8H2,1H3
InChIKeyUEKULPKZWAOZQS-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.81
Rot. Bonds2

About methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (PubChem CID 117142477) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
PubChem CID117142477
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
SMILESCOC(=O)c1cccc2nnc(C3CCS(=O)(=O)CC3)n12
InChIInChI=1S/C13H15N3O4S/c1-20-13(17)10-3-2-4-11-14-15-12(16(10)11)9-5-7-21(18,19)8-6-9/h2-4,9H,5-8H2,1H3
InChIKeyUEKULPKZWAOZQS-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The IUPAC name of methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (CID 117142477) is methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate is COC(=O)c1cccc2nnc(C3CCS(=O)(=O)CC3)n12.
What is the InChIKey of methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The InChIKey is UEKULPKZWAOZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-20-13(17)10-3-2-4-11-14-15-12(16(10)11)9-5-7-21(18,19)8-6-9/h2-4,9H,5-8H2,1H3.
What are the key properties of methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-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-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate is sourced from PubChem (CID 117142477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).