2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H14F3N5O3 — CID 58044333

IUPAC2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOCc1noc(Cn2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2=O)n1
InChIInChI=1S/C18H14F3N5O3/c1-28-10-14-22-16(29-24-14)9-26-17(27)25-8-12(4-7-15(25)23-26)11-2-5-13(6-3-11)18(19,20)21/h2-8H,9-10H2,1H3
InChIKeyDXJAQZHODOOFHY-UHFFFAOYSA-N
MW405.34 g/mol
LogP2.76
Rot. Bonds5

About 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 58044333) has the molecular formula C18H14F3N5O3 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID58044333
Molecular FormulaC18H14F3N5O3
Molecular Weight405.34 g/mol
Exact Mass405.10
IUPAC Name2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOCc1noc(Cn2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2=O)n1
InChIInChI=1S/C18H14F3N5O3/c1-28-10-14-22-16(29-24-14)9-26-17(27)25-8-12(4-7-15(25)23-26)11-2-5-13(6-3-11)18(19,20)21/h2-8H,9-10H2,1H3
InChIKeyDXJAQZHODOOFHY-UHFFFAOYSA-N
XLogP2.76
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 58044333) is 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is COCc1noc(Cn2nc3ccc(-c4ccc(C(F)(F)F)cc4)cn3c2=O)n1.
What is the InChIKey of 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is DXJAQZHODOOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3/c1-28-10-14-22-16(29-24-14)9-26-17(27)25-8-12(4-7-15(25)23-26)11-2-5-13(6-3-11)18(19,20)21/h2-8H,9-10H2,1H3.
What are the key properties of 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 405.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 58044333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).