ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate

C15H15N5O3S — CID 7119004

IUPACethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIInChI=1S/C15H15N5O3S/c1-3-23-12(21)8-24-15-13-14(16-9-17-15)20(19-18-13)10-4-6-11(22-2)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyJQGCBXLKDBRUDZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.87
Rot. Bonds6

About ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate

ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate (PubChem CID 7119004) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
PubChem CID7119004
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Nameethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIInChI=1S/C15H15N5O3S/c1-3-23-12(21)8-24-15-13-14(16-9-17-15)20(19-18-13)10-4-6-11(22-2)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyJQGCBXLKDBRUDZ-UHFFFAOYSA-N
XLogP1.87
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate (CID 7119004) is ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate is CCOC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate?
The InChIKey is JQGCBXLKDBRUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-3-23-12(21)8-24-15-13-14(16-9-17-15)20(19-18-13)10-4-6-11(22-2)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate?
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate has a molecular weight of 345.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate is sourced from PubChem (CID 7119004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).