N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C16H14N4O3S — CID 722147

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccccn12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N4O3S/c21-15(10-24-16-19-18-14-3-1-2-6-20(14)16)17-11-4-5-12-13(9-11)23-8-7-22-12/h1-6,9H,7-8,10H2,(H,17,21)
InChIKeySPSHJWLFDYHEHQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.23
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 722147) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID722147
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccccn12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N4O3S/c21-15(10-24-16-19-18-14-3-1-2-6-20(14)16)17-11-4-5-12-13(9-11)23-8-7-22-12/h1-6,9H,7-8,10H2,(H,17,21)
InChIKeySPSHJWLFDYHEHQ-UHFFFAOYSA-N
XLogP2.23
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 722147) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is O=C(CSc1nnc2ccccn12)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is SPSHJWLFDYHEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-15(10-24-16-19-18-14-3-1-2-6-20(14)16)17-11-4-5-12-13(9-11)23-8-7-22-12/h1-6,9H,7-8,10H2,(H,17,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 342.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 722147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).