ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate

C16H15ClN6O4 — CID 3235926

IUPACethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C16H15ClN6O4/c1-2-27-13(25)7-18-12(24)8-22-9-19-15-14(16(22)26)20-21-23(15)11-5-3-4-10(17)6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24)
InChIKeyFBOCQEUIXUUCPV-UHFFFAOYSA-N
MW390.79 g/mol
LogP0.31
Rot. Bonds6

About ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate

ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate (PubChem CID 3235926) has the molecular formula C16H15ClN6O4 and a molecular weight of 390.79 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate
PubChem CID3235926
Molecular FormulaC16H15ClN6O4
Molecular Weight390.79 g/mol
Exact Mass390.08
IUPAC Nameethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C16H15ClN6O4/c1-2-27-13(25)7-18-12(24)8-22-9-19-15-14(16(22)26)20-21-23(15)11-5-3-4-10(17)6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24)
InChIKeyFBOCQEUIXUUCPV-UHFFFAOYSA-N
XLogP0.31
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate (CID 3235926) is ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O.
What is the InChIKey of ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate?
The InChIKey is FBOCQEUIXUUCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O4/c1-2-27-13(25)7-18-12(24)8-22-9-19-15-14(16(22)26)20-21-23(15)11-5-3-4-10(17)6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24).
What are the key properties of ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate?
ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate has a molecular weight of 390.79 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]acetate is sourced from PubChem (CID 3235926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).