5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile

C10H7F3N4O2 — CID 106524232

IUPAC5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(CC(F)(F)F)no2)c1C#N
InChIInChI=1S/C10H7F3N4O2/c1-5-6(4-14)7(16-18-5)2-9-15-8(17-19-9)3-10(11,12)13/h2-3H2,1H3
InChIKeyJDZCDIAVUHQMBR-UHFFFAOYSA-N
MW272.19 g/mol
LogP1.93
Rot. Bonds3

About 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile

5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile (PubChem CID 106524232) has the molecular formula C10H7F3N4O2 and a molecular weight of 272.19 g/mol. Its IUPAC name is 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
PubChem CID106524232
Molecular FormulaC10H7F3N4O2
Molecular Weight272.19 g/mol
Exact Mass272.05
IUPAC Name5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(CC(F)(F)F)no2)c1C#N
InChIInChI=1S/C10H7F3N4O2/c1-5-6(4-14)7(16-18-5)2-9-15-8(17-19-9)3-10(11,12)13/h2-3H2,1H3
InChIKeyJDZCDIAVUHQMBR-UHFFFAOYSA-N
XLogP1.93
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile (CID 106524232) is 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile is Cc1onc(Cc2nc(CC(F)(F)F)no2)c1C#N.
What is the InChIKey of 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The InChIKey is JDZCDIAVUHQMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2/c1-5-6(4-14)7(16-18-5)2-9-15-8(17-19-9)3-10(11,12)13/h2-3H2,1H3.
What are the key properties of 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile has a molecular weight of 272.19 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 106524232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).