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

C19H15F3N4O3 — CID 66633686

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)oc1C
InChIInChI=1S/C19H15F3N4O3/c1-11-12(2)28-17(23-11)10-26-18(27)25-9-14(5-8-16(25)24-26)13-3-6-15(7-4-13)29-19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyMKBIJCDHDCXKMY-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.71
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 66633686) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID66633686
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)oc1C
InChIInChI=1S/C19H15F3N4O3/c1-11-12(2)28-17(23-11)10-26-18(27)25-9-14(5-8-16(25)24-26)13-3-6-15(7-4-13)29-19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyMKBIJCDHDCXKMY-UHFFFAOYSA-N
XLogP3.71
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 66633686) is 2-[(4,5-dimethyl-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-[(4,5-dimethyl-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1nc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is MKBIJCDHDCXKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-11-12(2)28-17(23-11)10-26-18(27)25-9-14(5-8-16(25)24-26)13-3-6-15(7-4-13)29-19(20,21)22/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(4,5-dimethyl-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 404.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-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 66633686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).