methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

C13H15N3O2S — CID 117136382

IUPACmethyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2nc(C3CCCSC3)nc12
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)10-5-2-6-16-12(10)14-11(15-16)9-4-3-7-19-8-9/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeySQMCOHCDMNBSRL-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.13
Rot. Bonds2

About methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (PubChem CID 117136382) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
PubChem CID117136382
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2nc(C3CCCSC3)nc12
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)10-5-2-6-16-12(10)14-11(15-16)9-4-3-7-19-8-9/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeySQMCOHCDMNBSRL-UHFFFAOYSA-N
XLogP2.13
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The IUPAC name of methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (CID 117136382) is methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is COC(=O)c1cccn2nc(C3CCCSC3)nc12.
What is the InChIKey of methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
The InChIKey is SQMCOHCDMNBSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-18-13(17)10-5-2-6-16-12(10)14-11(15-16)9-4-3-7-19-8-9/h2,5-6,9H,3-4,7-8H2,1H3.
What are the key properties of methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?
methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is sourced from PubChem (CID 117136382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).