1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine

C14H16N4O — CID 154661036

IUPAC1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine
SMILESC=C(N)N1CC(c2nc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C14H16N4O/c1-9-3-5-11(6-4-9)13-16-14(19-17-13)12-7-18(8-12)10(2)15/h3-6,12H,2,7-8,15H2,1H3
InChIKeyYFKNBOWWYISKSO-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.87
Rot. Bonds3

About 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine

1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine (PubChem CID 154661036) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine.

Molecular Properties

Compound Name1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine
PubChem CID154661036
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine
SMILESC=C(N)N1CC(c2nc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C14H16N4O/c1-9-3-5-11(6-4-9)13-16-14(19-17-13)12-7-18(8-12)10(2)15/h3-6,12H,2,7-8,15H2,1H3
InChIKeyYFKNBOWWYISKSO-UHFFFAOYSA-N
XLogP1.87
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine?
The IUPAC name of 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine (CID 154661036) is 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine.
What is the SMILES notation for 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine?
The canonical SMILES for 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine is C=C(N)N1CC(c2nc(-c3ccc(C)cc3)no2)C1.
What is the InChIKey of 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine?
The InChIKey is YFKNBOWWYISKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-9-3-5-11(6-4-9)13-16-14(19-17-13)12-7-18(8-12)10(2)15/h3-6,12H,2,7-8,15H2,1H3.
What are the key properties of 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine?
1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine has a molecular weight of 256.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine is sourced from PubChem (CID 154661036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).