methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C13H15N3O2S — CID 136557037

IUPACmethyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[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/h3,5,8,10H,2,4,6-7H2,1H3
InChIKeyFPVQUNZJICKAAJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.67
Rot. Bonds3

About methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 136557037) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID136557037
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[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/h3,5,8,10H,2,4,6-7H2,1H3
InChIKeyFPVQUNZJICKAAJ-UHFFFAOYSA-N
XLogP1.67
TPSA57.01 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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 136557037) is methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is COC(=O)C1CCn2c(Cc3ccsc3)nnc2C1.
What is the InChIKey of methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is FPVQUNZJICKAAJ-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/h3,5,8,10H,2,4,6-7H2,1H3.
What are the key properties of methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 136557037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).