3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

C13H11FN4O3 — CID 18139790

IUPAC3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCCc1nnc(Cn2nc(-c3ccc(F)cc3)oc2=O)o1
InChIInChI=1S/C13H11FN4O3/c1-2-10-15-16-11(20-10)7-18-13(19)21-12(17-18)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3
InChIKeyKWXRYJPHAAHFCN-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.64
Rot. Bonds4

About 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 18139790) has the molecular formula C13H11FN4O3 and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID18139790
Molecular FormulaC13H11FN4O3
Molecular Weight290.25 g/mol
Exact Mass290.08
IUPAC Name3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCCc1nnc(Cn2nc(-c3ccc(F)cc3)oc2=O)o1
InChIInChI=1S/C13H11FN4O3/c1-2-10-15-16-11(20-10)7-18-13(19)21-12(17-18)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3
InChIKeyKWXRYJPHAAHFCN-UHFFFAOYSA-N
XLogP1.64
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 18139790) is 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is CCc1nnc(Cn2nc(-c3ccc(F)cc3)oc2=O)o1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is KWXRYJPHAAHFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O3/c1-2-10-15-16-11(20-10)7-18-13(19)21-12(17-18)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 290.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 18139790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).