ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate

C22H21N5O5 — CID 154610115

IUPACethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OCC)c2)c1
InChIInChI=1S/C22H21N5O5/c1-3-30-17-11-14(13-6-5-7-15(10-13)32-12-18(28)31-4-2)8-9-16(17)20-23-21-19(22(29)24-20)25-27-26-21/h5-11H,3-4,12H2,1-2H3,(H2,23,24,25,26,27,29)
InChIKeyOZRSDSBCOKNBQI-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.72
Rot. Bonds8

About ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate

ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate (PubChem CID 154610115) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
PubChem CID154610115
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Nameethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OCC)c2)c1
InChIInChI=1S/C22H21N5O5/c1-3-30-17-11-14(13-6-5-7-15(10-13)32-12-18(28)31-4-2)8-9-16(17)20-23-21-19(22(29)24-20)25-27-26-21/h5-11H,3-4,12H2,1-2H3,(H2,23,24,25,26,27,29)
InChIKeyOZRSDSBCOKNBQI-UHFFFAOYSA-N
XLogP2.72
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate (CID 154610115) is ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate is CCOC(=O)COc1cccc(-c2ccc(-c3nc4n[nH]nc4c(=O)[nH]3)c(OCC)c2)c1.
What is the InChIKey of ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate?
The InChIKey is OZRSDSBCOKNBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-3-30-17-11-14(13-6-5-7-15(10-13)32-12-18(28)31-4-2)8-9-16(17)20-23-21-19(22(29)24-20)25-27-26-21/h5-11H,3-4,12H2,1-2H3,(H2,23,24,25,26,27,29).
What are the key properties of ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate?
ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate has a molecular weight of 435.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate is sourced from PubChem (CID 154610115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).