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

C20H15F3N4O3 — CID 66632452

IUPAC2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2nc(C3CC3)co2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)30-15-6-3-12(4-7-15)14-5-8-17-25-27(19(28)26(17)9-14)10-18-24-16(11-29-18)13-1-2-13/h3-9,11,13H,1-2,10H2
InChIKeyWSQMBQWQWAJCSH-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.98
Rot. Bonds5

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

2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 66632452) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID66632452
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2nc(C3CC3)co2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)30-15-6-3-12(4-7-15)14-5-8-17-25-27(19(28)26(17)9-14)10-18-24-16(11-29-18)13-1-2-13/h3-9,11,13H,1-2,10H2
InChIKeyWSQMBQWQWAJCSH-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-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 66632452) is 2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2nc(C3CC3)co2)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.
What is the InChIKey of 2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is WSQMBQWQWAJCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)30-15-6-3-12(4-7-15)14-5-8-17-25-27(19(28)26(17)9-14)10-18-24-16(11-29-18)13-1-2-13/h3-9,11,13H,1-2,10H2.
What are the key properties of 2-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(4-cyclopropyl-1,3-oxazol-2-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-[(4-cyclopropyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 66632452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).