5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole

C15H11BrClN3O2 — CID 131697646

IUPAC5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole
SMILESCc1cnccc1-c1noc(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C15H11BrClN3O2/c1-9-7-18-5-4-11(9)15-19-14(22-20-15)8-21-13-3-2-10(16)6-12(13)17/h2-7H,8H2,1H3
InChIKeyMBESTRIUAOXTPI-UHFFFAOYSA-N
MW380.63 g/mol
LogP4.43
Rot. Bonds4

About 5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole

5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole (PubChem CID 131697646) has the molecular formula C15H11BrClN3O2 and a molecular weight of 380.63 g/mol. Its IUPAC name is 5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole
PubChem CID131697646
Molecular FormulaC15H11BrClN3O2
Molecular Weight380.63 g/mol
Exact Mass378.97
IUPAC Name5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole
SMILESCc1cnccc1-c1noc(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C15H11BrClN3O2/c1-9-7-18-5-4-11(9)15-19-14(22-20-15)8-21-13-3-2-10(16)6-12(13)17/h2-7H,8H2,1H3
InChIKeyMBESTRIUAOXTPI-UHFFFAOYSA-N
XLogP4.43
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 54.43
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-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole (CID 131697646) is 5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole is Cc1cnccc1-c1noc(COc2ccc(Br)cc2Cl)n1.
What is the InChIKey of 5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is MBESTRIUAOXTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O2/c1-9-7-18-5-4-11(9)15-19-14(22-20-15)8-21-13-3-2-10(16)6-12(13)17/h2-7H,8H2,1H3.
What are the key properties of 5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole?
5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 380.63 g/mol, XLogP of 4.43, 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-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 131697646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).