5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole

C20H14BrN3O2 — CID 138008063

IUPAC5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole
SMILESCc1c(Br)cncc1-c1nc(-c2cccc(Oc3ccccc3)c2)no1
InChIInChI=1S/C20H14BrN3O2/c1-13-17(11-22-12-18(13)21)20-23-19(24-26-20)14-6-5-9-16(10-14)25-15-7-3-2-4-8-15/h2-12H,1H3
InChIKeyWSLJUYOYDUGWNT-UHFFFAOYSA-N
MW408.26 g/mol
LogP5.66
Rot. Bonds4

About 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole

5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole (PubChem CID 138008063) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole
PubChem CID138008063
Molecular FormulaC20H14BrN3O2
Molecular Weight408.26 g/mol
Exact Mass407.03
IUPAC Name5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole
SMILESCc1c(Br)cncc1-c1nc(-c2cccc(Oc3ccccc3)c2)no1
InChIInChI=1S/C20H14BrN3O2/c1-13-17(11-22-12-18(13)21)20-23-19(24-26-20)14-6-5-9-16(10-14)25-15-7-3-2-4-8-15/h2-12H,1H3
InChIKeyWSLJUYOYDUGWNT-UHFFFAOYSA-N
XLogP5.66
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole (CID 138008063) is 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole is Cc1c(Br)cncc1-c1nc(-c2cccc(Oc3ccccc3)c2)no1.
What is the InChIKey of 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is WSLJUYOYDUGWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2/c1-13-17(11-22-12-18(13)21)20-23-19(24-26-20)14-6-5-9-16(10-14)25-15-7-3-2-4-8-15/h2-12H,1H3.
What are the key properties of 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole?
5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 408.26 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 138008063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).