5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C17H13F3N2O3 — CID 1352026

IUPAC5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1OC
InChIInChI=1S/C17H13F3N2O3/c1-23-13-7-6-11(9-14(13)24-2)16-21-15(22-25-16)10-4-3-5-12(8-10)17(18,19)20/h3-9H,1-2H3
InChIKeyQZPCXTLTYHADQC-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.44
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 1352026) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID1352026
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1OC
InChIInChI=1S/C17H13F3N2O3/c1-23-13-7-6-11(9-14(13)24-2)16-21-15(22-25-16)10-4-3-5-12(8-10)17(18,19)20/h3-9H,1-2H3
InChIKeyQZPCXTLTYHADQC-UHFFFAOYSA-N
XLogP4.44
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 1352026) is 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is QZPCXTLTYHADQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-23-13-7-6-11(9-14(13)24-2)16-21-15(22-25-16)10-4-3-5-12(8-10)17(18,19)20/h3-9H,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 350.30 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1352026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).