5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

C20H16F3N5O4 — CID 168747356

IUPAC5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1cc(-c2ccc(C(O)(O)C(F)(F)F)cc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C20H16F3N5O4/c1-2-32-14-9-11(10-3-6-12(7-4-10)19(30,31)20(21,22)23)5-8-13(14)16-24-17-15(18(29)25-16)26-28-27-17/h3-9,30-31H,2H2,1H3,(H2,24,25,26,27,28,29)
InChIKeyZPTKFWJXOWQTQE-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.47
Rot. Bonds5

About 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one (PubChem CID 168747356) has the molecular formula C20H16F3N5O4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
PubChem CID168747356
Molecular FormulaC20H16F3N5O4
Molecular Weight447.37 g/mol
Exact Mass447.12
IUPAC Name5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1cc(-c2ccc(C(O)(O)C(F)(F)F)cc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C20H16F3N5O4/c1-2-32-14-9-11(10-3-6-12(7-4-10)19(30,31)20(21,22)23)5-8-13(14)16-24-17-15(18(29)25-16)26-28-27-17/h3-9,30-31H,2H2,1H3,(H2,24,25,26,27,28,29)
InChIKeyZPTKFWJXOWQTQE-UHFFFAOYSA-N
XLogP2.47
TPSA137.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747349
3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid
CID 154610039
3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid
CID 154610169
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid
CID 154609972
(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid
CID 154610104
3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid
CID 155018037
methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate
CID 154610014
2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid
CID 154609974
methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate
CID 154609983
ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
CID 154610115
(E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid
CID 154610091
2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid
CID 154610189

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one (CID 168747356) is 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one is CCOc1cc(-c2ccc(C(O)(O)C(F)(F)F)cc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZPTKFWJXOWQTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4/c1-2-32-14-9-11(10-3-6-12(7-4-10)19(30,31)20(21,22)23)5-8-13(14)16-24-17-15(18(29)25-16)26-28-27-17/h3-9,30-31H,2H2,1H3,(H2,24,25,26,27,28,29).
What are the key properties of 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 447.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 168747356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).