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

C19H14F3N5O2 — CID 56595837

IUPAC2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCc2ccncn2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)29-16-4-1-13(2-5-16)14-3-6-17-25-27(18(28)26(17)11-14)10-8-15-7-9-23-12-24-15/h1-7,9,11-12H,8,10H2
InChIKeyBCMKIAFOKMLLCY-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.09
Rot. Bonds5

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

2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 56595837) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID56595837
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCc2ccncn2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)29-16-4-1-13(2-5-16)14-3-6-17-25-27(18(28)26(17)11-14)10-8-15-7-9-23-12-24-15/h1-7,9,11-12H,8,10H2
InChIKeyBCMKIAFOKMLLCY-UHFFFAOYSA-N
XLogP3.09
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56595795
2-[2-(5-methoxypyrimidin-2-yl)oxyethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56595840
2-[2-[(4,6-dimethyl-2-pyridinyl)oxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 118218495
2-pyridin-2-yl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56596081
2-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 66633611
2-[3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56596379
2-[(2R)-3-(2-chlorophenoxy)-2-methoxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56596478
2-[3-(2-aminophenoxy)-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 68641421
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56595984
2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 58044498
2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 58044368
[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl] acetate
CID 123196877

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 56595837) is 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCc2ccncn2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.
What is the InChIKey of 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BCMKIAFOKMLLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c20-19(21,22)29-16-4-1-13(2-5-16)14-3-6-17-25-27(18(28)26(17)11-14)10-8-15-7-9-23-12-24-15/h1-7,9,11-12H,8,10H2.
What are the key properties of 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 401.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrimidin-4-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 56595837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).