ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

C16H14N4O4S — CID 66491940

IUPACethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C16H14N4O4S/c1-2-22-14(21)8-25-16-18-15-17-6-5-11(20(15)19-16)10-3-4-12-13(7-10)24-9-23-12/h3-7H,2,8-9H2,1H3
InChIKeyGRILPJOJKHOFIB-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.18
Rot. Bonds5

About ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 66491940) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID66491940
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Nameethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C16H14N4O4S/c1-2-22-14(21)8-25-16-18-15-17-6-5-11(20(15)19-16)10-3-4-12-13(7-10)24-9-23-12/h3-7H,2,8-9H2,1H3
InChIKeyGRILPJOJKHOFIB-UHFFFAOYSA-N
XLogP2.18
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491848
7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502361
ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 50743685
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502311
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508181
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491542
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-7-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508412
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9202279
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
ethyl 2-[2-(1,3-benzodioxol-5-yl)-4,5-diphenylimidazol-1-yl]acetate
CID 3271634
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 171989237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate (CID 66491940) is ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is GRILPJOJKHOFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-2-22-14(21)8-25-16-18-15-17-6-5-11(20(15)19-16)10-3-4-12-13(7-10)24-9-23-12/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 358.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 66491940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).