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

C17H13F3N6O2 — CID 56852023

IUPAC5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(Cc3nc(Cc4ccc(C(F)(F)F)cc4)no3)nc2n1
InChIInChI=1S/C17H13F3N6O2/c1-9-6-15(27)26-16(21-9)23-12(24-26)8-14-22-13(25-28-14)7-10-2-4-11(5-3-10)17(18,19)20/h2-6H,7-8H2,1H3,(H,21,23,24)
InChIKeyCIESGVYMXUQUSX-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.31
Rot. Bonds4

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

5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 56852023) has the molecular formula C17H13F3N6O2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID56852023
Molecular FormulaC17H13F3N6O2
Molecular Weight390.33 g/mol
Exact Mass390.11
IUPAC Name5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(Cc3nc(Cc4ccc(C(F)(F)F)cc4)no3)nc2n1
InChIInChI=1S/C17H13F3N6O2/c1-9-6-15(27)26-16(21-9)23-12(24-26)8-14-22-13(25-28-14)7-10-2-4-11(5-3-10)17(18,19)20/h2-6H,7-8H2,1H3,(H,21,23,24)
InChIKeyCIESGVYMXUQUSX-UHFFFAOYSA-N
XLogP2.31
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.31
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-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 56852023) is 5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-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(Cc4ccc(C(F)(F)F)cc4)no3)nc2n1.
What is the InChIKey of 5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CIESGVYMXUQUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2/c1-9-6-15(27)26-16(21-9)23-12(24-26)8-14-22-13(25-28-14)7-10-2-4-11(5-3-10)17(18,19)20/h2-6H,7-8H2,1H3,(H,21,23,24).
What are the key properties of 5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 390.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 56852023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).