methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate

C15H13N3O2S — CID 2379528

IUPACmethyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nnc3ccccn23)cc1
InChIInChI=1S/C15H13N3O2S/c1-20-14(19)12-7-5-11(6-8-12)10-21-15-17-16-13-4-2-3-9-18(13)15/h2-9H,10H2,1H3
InChIKeySCYFCKLHEMPGPS-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.81
Rot. Bonds4

About methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate

methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate (PubChem CID 2379528) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
PubChem CID2379528
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nnc3ccccn23)cc1
InChIInChI=1S/C15H13N3O2S/c1-20-14(19)12-7-5-11(6-8-12)10-21-15-17-16-13-4-2-3-9-18(13)15/h2-9H,10H2,1H3
InChIKeySCYFCKLHEMPGPS-UHFFFAOYSA-N
XLogP2.81
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
CID 705274
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-yloxymethyl)benzoate
CID 9355701
[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenyl]methanamine
CID 62848938
N-(4-chloro-3-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzamide
CID 7888767
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
CID 62850719
methyl 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2705842
dimethyl 5-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2325593
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
1-(4-phenylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 972377
methyl 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]benzoate
CID 2614039
methyl 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2573651

Frequently Asked Questions

What is the IUPAC name of methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate (CID 2379528) is methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSc2nnc3ccccn23)cc1.
What is the InChIKey of methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate?
The InChIKey is SCYFCKLHEMPGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-14(19)12-7-5-11(6-8-12)10-21-15-17-16-13-4-2-3-9-18(13)15/h2-9H,10H2,1H3.
What are the key properties of methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate?
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate has a molecular weight of 299.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 2379528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).