5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

C18H15N5O4 — CID 168747349

IUPAC5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1cc(-c2cc(O)cc(O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C18H15N5O4/c1-2-27-14-7-9(10-5-11(24)8-12(25)6-10)3-4-13(14)16-19-17-15(18(26)20-16)21-23-22-17/h3-8,24-25H,2H2,1H3,(H2,19,20,21,22,23,26)
InChIKeyJUVJALIYOWROAZ-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.19
Rot. Bonds4

About 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one (PubChem CID 168747349) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
PubChem CID168747349
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1cc(-c2cc(O)cc(O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C18H15N5O4/c1-2-27-14-7-9(10-5-11(24)8-12(25)6-10)3-4-13(14)16-19-17-15(18(26)20-16)21-23-22-17/h3-8,24-25H,2H2,1H3,(H2,19,20,21,22,23,26)
InChIKeyJUVJALIYOWROAZ-UHFFFAOYSA-N
XLogP2.19
TPSA137.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one (CID 168747349) is 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one is CCOc1cc(-c2cc(O)cc(O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JUVJALIYOWROAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-2-27-14-7-9(10-5-11(24)8-12(25)6-10)3-4-13(14)16-19-17-15(18(26)20-16)21-23-22-17/h3-8,24-25H,2H2,1H3,(H2,19,20,21,22,23,26).
What are the key properties of 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 365.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 168747349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).