2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H19F3N4O3 — CID 58044417

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(C)c1cnc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)o1
InChIInChI=1S/C21H19F3N4O3/c1-20(2,3)16-10-25-18(30-16)12-28-19(29)27-11-14(6-9-17(27)26-28)13-4-7-15(8-5-13)31-21(22,23)24/h4-11H,12H2,1-3H3
InChIKeyMHWHWZXTERMOAT-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.40
Rot. Bonds4

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 58044417) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID58044417
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(C)c1cnc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)o1
InChIInChI=1S/C21H19F3N4O3/c1-20(2,3)16-10-25-18(30-16)12-28-19(29)27-11-14(6-9-17(27)26-28)13-4-7-15(8-5-13)31-21(22,23)24/h4-11H,12H2,1-3H3
InChIKeyMHWHWZXTERMOAT-UHFFFAOYSA-N
XLogP4.40
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 58044417) is 2-[(5-tert-butyl-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-[(5-tert-butyl-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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)(C)c1cnc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)o1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is MHWHWZXTERMOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-20(2,3)16-10-25-18(30-16)12-28-19(29)27-11-14(6-9-17(27)26-28)13-4-7-15(8-5-13)31-21(22,23)24/h4-11H,12H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(5-tert-butyl-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 432.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-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 58044417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).