5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole

C16H15N3O2 — CID 783729

IUPAC5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(OCc2nc(-c3cccnc3)no2)cc1C
InChIInChI=1S/C16H15N3O2/c1-11-5-6-14(8-12(11)2)20-10-15-18-16(19-21-15)13-4-3-7-17-9-13/h3-9H,10H2,1-2H3
InChIKeyBYGAGUQECNVSNW-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.33
Rot. Bonds4

About 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole

5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 783729) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID783729
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1ccc(OCc2nc(-c3cccnc3)no2)cc1C
InChIInChI=1S/C16H15N3O2/c1-11-5-6-14(8-12(11)2)20-10-15-18-16(19-21-15)13-4-3-7-17-9-13/h3-9H,10H2,1-2H3
InChIKeyBYGAGUQECNVSNW-UHFFFAOYSA-N
XLogP3.33
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 783729) is 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole is Cc1ccc(OCc2nc(-c3cccnc3)no2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is BYGAGUQECNVSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-5-6-14(8-12(11)2)20-10-15-18-16(19-21-15)13-4-3-7-17-9-13/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 281.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 783729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).