2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H15F3N4O3 — CID 58044372

IUPAC2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2coc(C3CC3)n2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)30-16-6-3-12(4-7-16)14-5-8-17-25-27(19(28)26(17)9-14)10-15-11-29-18(24-15)13-1-2-13/h3-9,11,13H,1-2,10H2
InChIKeyQCEYKMMEGNHVKQ-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.98
Rot. Bonds5

About 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 58044372) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID58044372
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2coc(C3CC3)n2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)30-16-6-3-12(4-7-16)14-5-8-17-25-27(19(28)26(17)9-14)10-15-11-29-18(24-15)13-1-2-13/h3-9,11,13H,1-2,10H2
InChIKeyQCEYKMMEGNHVKQ-UHFFFAOYSA-N
XLogP3.98
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 58044372) is 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2coc(C3CC3)n2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.
What is the InChIKey of 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is QCEYKMMEGNHVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)30-16-6-3-12(4-7-16)14-5-8-17-25-27(19(28)26(17)9-14)10-15-11-29-18(24-15)13-1-2-13/h3-9,11,13H,1-2,10H2.
What are the key properties of 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 416.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 58044372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).