methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C13H15N3O2S — CID 117144980

IUPACmethyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CC3CCSC3)nnc2c1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)10-2-4-16-11(14-15-12(16)7-10)6-9-3-5-19-8-9/h2,4,7,9H,3,5-6,8H2,1H3
InChIKeyBSKURCHSCFOAQY-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 117144980) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID117144980
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CC3CCSC3)nnc2c1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)10-2-4-16-11(14-15-12(16)7-10)6-9-3-5-19-8-9/h2,4,7,9H,3,5-6,8H2,1H3
InChIKeyBSKURCHSCFOAQY-UHFFFAOYSA-N
XLogP1.81
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate with MolForge

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Related Compounds

methyl 3-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257309
7-bromo-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117144306
3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138870
methyl 3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257323
methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393648
7-chloro-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117144305
3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 117145002
methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117145085
methyl 3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117145231
methyl 3-[(3-hydroxyphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257343
3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 117144994
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380

Frequently Asked Questions

What is the IUPAC name of methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 117144980) is methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(CC3CCSC3)nnc2c1.
What is the InChIKey of methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is BSKURCHSCFOAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-18-13(17)10-2-4-16-11(14-15-12(16)7-10)6-9-3-5-19-8-9/h2,4,7,9H,3,5-6,8H2,1H3.
What are the key properties of methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 117144980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).