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

C15H12BrN3O2 — CID 753475

IUPAC5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1cc(Br)ccc1OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C15H12BrN3O2/c1-10-7-12(16)4-5-13(10)20-9-14-18-15(19-21-14)11-3-2-6-17-8-11/h2-8H,9H2,1H3
InChIKeyLEBZTMQTAAZFJU-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.78
Rot. Bonds4

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

5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 753475) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID753475
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1cc(Br)ccc1OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C15H12BrN3O2/c1-10-7-12(16)4-5-13(10)20-9-14-18-15(19-21-14)11-3-2-6-17-8-11/h2-8H,9H2,1H3
InChIKeyLEBZTMQTAAZFJU-UHFFFAOYSA-N
XLogP3.78
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 753475) is 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole is Cc1cc(Br)ccc1OCc1nc(-c2cccnc2)no1.
What is the InChIKey of 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is LEBZTMQTAAZFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-10-7-12(16)4-5-13(10)20-9-14-18-15(19-21-14)11-3-2-6-17-8-11/h2-8H,9H2,1H3.
What are the key properties of 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 346.18 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 753475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).