5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole

C16H16N4O2 — CID 70770481

IUPAC5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(OC(C)c2nc(-c3cccnn3)no2)cc1C
InChIInChI=1S/C16H16N4O2/c1-10-6-7-13(9-11(10)2)21-12(3)16-18-15(20-22-16)14-5-4-8-17-19-14/h4-9,12H,1-3H3
InChIKeyLEBNNPZJBSUEFC-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.28
Rot. Bonds4

About 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole

5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole (PubChem CID 70770481) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole
PubChem CID70770481
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(OC(C)c2nc(-c3cccnn3)no2)cc1C
InChIInChI=1S/C16H16N4O2/c1-10-6-7-13(9-11(10)2)21-12(3)16-18-15(20-22-16)14-5-4-8-17-19-14/h4-9,12H,1-3H3
InChIKeyLEBNNPZJBSUEFC-UHFFFAOYSA-N
XLogP3.28
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole (CID 70770481) is 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole is Cc1ccc(OC(C)c2nc(-c3cccnn3)no2)cc1C.
What is the InChIKey of 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole?
The InChIKey is LEBNNPZJBSUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-10-6-7-13(9-11(10)2)21-12(3)16-18-15(20-22-16)14-5-4-8-17-19-14/h4-9,12H,1-3H3.
What are the key properties of 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole?
5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole has a molecular weight of 296.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethylphenoxy)ethyl]-3-pyridazin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 70770481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).