3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole

C13H11F3N4OS — CID 167855197

IUPAC3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCC(c1noc(-c2cnn(CC(F)(F)F)c2)n1)c1cccs1
InChIInChI=1S/C13H11F3N4OS/c1-8(10-3-2-4-22-10)11-18-12(21-19-11)9-5-17-20(6-9)7-13(14,15)16/h2-6,8H,7H2,1H3
InChIKeyLGYPKOOHGYAMGG-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.71
Rot. Bonds4

About 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole

3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole (PubChem CID 167855197) has the molecular formula C13H11F3N4OS and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole
PubChem CID167855197
Molecular FormulaC13H11F3N4OS
Molecular Weight328.32 g/mol
Exact Mass328.06
IUPAC Name3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCC(c1noc(-c2cnn(CC(F)(F)F)c2)n1)c1cccs1
InChIInChI=1S/C13H11F3N4OS/c1-8(10-3-2-4-22-10)11-18-12(21-19-11)9-5-17-20(6-9)7-13(14,15)16/h2-6,8H,7H2,1H3
InChIKeyLGYPKOOHGYAMGG-UHFFFAOYSA-N
XLogP3.71
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole (CID 167855197) is 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole is CC(c1noc(-c2cnn(CC(F)(F)F)c2)n1)c1cccs1.
What is the InChIKey of 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is LGYPKOOHGYAMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS/c1-8(10-3-2-4-22-10)11-18-12(21-19-11)9-5-17-20(6-9)7-13(14,15)16/h2-6,8H,7H2,1H3.
What are the key properties of 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 328.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-2-ylethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167855197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).