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

C20H17N5O3S — CID 3238243

IUPACbenzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
SMILESCOc1ccc(-n2nnc3c(SCC(=O)OCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C20H17N5O3S/c1-27-16-9-7-15(8-10-16)25-19-18(23-24-25)20(22-13-21-19)29-12-17(26)28-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyCJSZUDPNZCJWQO-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.05
Rot. Bonds7

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

benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate (PubChem CID 3238243) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
PubChem CID3238243
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Namebenzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
SMILESCOc1ccc(-n2nnc3c(SCC(=O)OCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C20H17N5O3S/c1-27-16-9-7-15(8-10-16)25-19-18(23-24-25)20(22-13-21-19)29-12-17(26)28-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3
InChIKeyCJSZUDPNZCJWQO-UHFFFAOYSA-N
XLogP3.05
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate (CID 3238243) is benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate is COc1ccc(-n2nnc3c(SCC(=O)OCc4ccccc4)ncnc32)cc1.
What is the InChIKey of benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate?
The InChIKey is CJSZUDPNZCJWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-27-16-9-7-15(8-10-16)25-19-18(23-24-25)20(22-13-21-19)29-12-17(26)28-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3.
What are the key properties of benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate?
benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate has a molecular weight of 407.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate is sourced from PubChem (CID 3238243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).