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

C17H17N5O4S — CID 7119016

IUPACethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIInChI=1S/C17H17N5O4S/c1-3-26-14(24)8-12(23)9-27-17-15-16(18-10-19-17)22(21-20-15)11-4-6-13(25-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyUNIYTWIFJBIMDG-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.83
Rot. Bonds8

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

ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate (PubChem CID 7119016) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate
PubChem CID7119016
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Nameethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIInChI=1S/C17H17N5O4S/c1-3-26-14(24)8-12(23)9-27-17-15-16(18-10-19-17)22(21-20-15)11-4-6-13(25-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyUNIYTWIFJBIMDG-UHFFFAOYSA-N
XLogP1.83
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate (CID 7119016) is ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate?
The InChIKey is UNIYTWIFJBIMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-3-26-14(24)8-12(23)9-27-17-15-16(18-10-19-17)22(21-20-15)11-4-6-13(25-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate?
ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate has a molecular weight of 387.42 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 7119016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).