5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C15H13F3N4O — CID 53164481

IUPAC5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCc1nccn1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C15H13F3N4O/c1-2-12-19-7-8-22(12)9-13-20-14(21-23-13)10-3-5-11(6-4-10)15(16,17)18/h3-8H,2,9H2,1H3
InChIKeyPJOUHKZGIOCPGT-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.56
Rot. Bonds4

About 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 53164481) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID53164481
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCc1nccn1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C15H13F3N4O/c1-2-12-19-7-8-22(12)9-13-20-14(21-23-13)10-3-5-11(6-4-10)15(16,17)18/h3-8H,2,9H2,1H3
InChIKeyPJOUHKZGIOCPGT-UHFFFAOYSA-N
XLogP3.56
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 53164481) is 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCc1nccn1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PJOUHKZGIOCPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-2-12-19-7-8-22(12)9-13-20-14(21-23-13)10-3-5-11(6-4-10)15(16,17)18/h3-8H,2,9H2,1H3.
What are the key properties of 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 322.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylimidazol-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53164481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).