2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C22H19F3N4O4 — CID 68641421

IUPAC2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNc1ccccc1OCC(O)Cn1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2c1=O
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)33-17-8-5-14(6-9-17)15-7-10-20-27-29(21(31)28(20)11-15)12-16(30)13-32-19-4-2-1-3-18(19)26/h1-11,16,30H,12-13,26H2
InChIKeyGPYHAACRPHLYEV-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.08
Rot. Bonds7

About 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 68641421) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID68641421
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNc1ccccc1OCC(O)Cn1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2c1=O
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)33-17-8-5-14(6-9-17)15-7-10-20-27-29(21(31)28(20)11-15)12-16(30)13-32-19-4-2-1-3-18(19)26/h1-11,16,30H,12-13,26H2
InChIKeyGPYHAACRPHLYEV-UHFFFAOYSA-N
XLogP3.08
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 68641421) is 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Nc1ccccc1OCC(O)Cn1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn2c1=O.
What is the InChIKey of 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is GPYHAACRPHLYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c23-22(24,25)33-17-8-5-14(6-9-17)15-7-10-20-27-29(21(31)28(20)11-15)12-16(30)13-32-19-4-2-1-3-18(19)26/h1-11,16,30H,12-13,26H2.
What are the key properties of 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 460.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 68641421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).