3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine

C15H13N3O2S — CID 2056174

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccn2c(SCc3ccc4c(c3)OCCO4)nnc2c1
InChIInChI=1S/C15H13N3O2S/c1-2-6-18-14(3-1)16-17-15(18)21-10-11-4-5-12-13(9-11)20-8-7-19-12/h1-6,9H,7-8,10H2
InChIKeyJERCMROLIKHARP-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.79
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 2056174) has the molecular formula C15H13N3O2S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID2056174
Molecular FormulaC15H13N3O2S
Molecular Weight299.35 g/mol
Exact Mass299.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccn2c(SCc3ccc4c(c3)OCCO4)nnc2c1
InChIInChI=1S/C15H13N3O2S/c1-2-6-18-14(3-1)16-17-15(18)21-10-11-4-5-12-13(9-11)20-8-7-19-12/h1-6,9H,7-8,10H2
InChIKeyJERCMROLIKHARP-UHFFFAOYSA-N
XLogP2.79
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 2056174) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine is c1ccn2c(SCc3ccc4c(c3)OCCO4)nnc2c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is JERCMROLIKHARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-6-18-14(3-1)16-17-15(18)21-10-11-4-5-12-13(9-11)20-8-7-19-12/h1-6,9H,7-8,10H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 299.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 2056174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).