N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C16H14N4O3S — CID 2939359

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccccn12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N4O3S/c21-15(9-24-16-19-18-14-3-1-2-6-20(14)16)17-8-11-4-5-12-13(7-11)23-10-22-12/h1-7H,8-10H2,(H,17,21)
InChIKeyXBLUSICUNLTVHV-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.87
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 2939359) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID2939359
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccccn12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N4O3S/c21-15(9-24-16-19-18-14-3-1-2-6-20(14)16)17-8-11-4-5-12-13(7-11)23-10-22-12/h1-7H,8-10H2,(H,17,21)
InChIKeyXBLUSICUNLTVHV-UHFFFAOYSA-N
XLogP1.87
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ret-IN-3
CID 146018674
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 661599
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 2079472
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-(4-fluoro-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1150213
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3508116
3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 24866033
N-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 24994207
N-(6-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 25128667
2-[(4-allyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1510250
N-Benzo[1,3]dioxol-5-yl-2-(4-benzyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646015
N-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 984840

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 2939359) is N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is O=C(CSc1nnc2ccccn12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is XBLUSICUNLTVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-15(9-24-16-19-18-14-3-1-2-6-20(14)16)17-8-11-4-5-12-13(7-11)23-10-22-12/h1-7H,8-10H2,(H,17,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 342.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 2939359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).