5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H11F3N6O2 — CID 39817789

IUPAC5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(Cc3nc(-c4ccccc4C(F)(F)F)no3)nc2n1
InChIInChI=1S/C16H11F3N6O2/c1-8-6-13(26)25-15(20-8)21-11(23-25)7-12-22-14(24-27-12)9-4-2-3-5-10(9)16(17,18)19/h2-6H,7H2,1H3,(H,20,21,23)
InChIKeyOMOHIDRQXMCQIX-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.39
Rot. Bonds3

About 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 39817789) has the molecular formula C16H11F3N6O2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID39817789
Molecular FormulaC16H11F3N6O2
Molecular Weight376.30 g/mol
Exact Mass376.09
IUPAC Name5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(Cc3nc(-c4ccccc4C(F)(F)F)no3)nc2n1
InChIInChI=1S/C16H11F3N6O2/c1-8-6-13(26)25-15(20-8)21-11(23-25)7-12-22-14(24-27-12)9-4-2-3-5-10(9)16(17,18)19/h2-6H,7H2,1H3,(H,20,21,23)
InChIKeyOMOHIDRQXMCQIX-UHFFFAOYSA-N
XLogP2.39
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 39817789) is 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(Cc3nc(-c4ccccc4C(F)(F)F)no3)nc2n1.
What is the InChIKey of 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OMOHIDRQXMCQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6O2/c1-8-6-13(26)25-15(20-8)21-11(23-25)7-12-22-14(24-27-12)9-4-2-3-5-10(9)16(17,18)19/h2-6H,7H2,1H3,(H,20,21,23).
What are the key properties of 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 376.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 39817789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).