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

C13H15N3O2S — CID 117145085

IUPACmethyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(C3CCCCS3)nnc2c1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)9-5-6-16-11(8-9)14-15-12(16)10-4-2-3-7-19-10/h5-6,8,10H,2-4,7H2,1H3
InChIKeyHNRNHVZKHGWFIO-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.47
Rot. Bonds2

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

methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 117145085) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID117145085
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(C3CCCCS3)nnc2c1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)9-5-6-16-11(8-9)14-15-12(16)10-4-2-3-7-19-10/h5-6,8,10H,2-4,7H2,1H3
InChIKeyHNRNHVZKHGWFIO-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117144980
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)ethanone
CID 83886634
3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 83640668
methyl 3-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117145359
methyl 3-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257309
3-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 117144958
methyl 2-(thiolan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117134480
methyl 3-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117257323
methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate
CID 117145079
dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55434767
methyl 3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140201
3-[(cyclopentylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 117257305

Frequently Asked Questions

What is the IUPAC name of methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 117145085) is methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(C3CCCCS3)nnc2c1.
What is the InChIKey of methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is HNRNHVZKHGWFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-18-13(17)9-5-6-16-11(8-9)14-15-12(16)10-4-2-3-7-19-10/h5-6,8,10H,2-4,7H2,1H3.
What are the key properties of methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 117145085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).