5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole

C12H14BrN3O2 — CID 84599493

IUPAC5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(COc2cncc(Br)c2)n1
InChIInChI=1S/C12H14BrN3O2/c1-8(2)3-11-15-12(18-16-11)7-17-10-4-9(13)5-14-6-10/h4-6,8H,3,7H2,1-2H3
InChIKeyVRZQHFMDOSIICX-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.00
Rot. Bonds5

About 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole

5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 84599493) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID84599493
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(COc2cncc(Br)c2)n1
InChIInChI=1S/C12H14BrN3O2/c1-8(2)3-11-15-12(18-16-11)7-17-10-4-9(13)5-14-6-10/h4-6,8H,3,7H2,1-2H3
InChIKeyVRZQHFMDOSIICX-UHFFFAOYSA-N
XLogP3.00
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 112828353
5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methoxy]pyridine-3-carboxylic acid
CID 63850508
1-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 47019668
3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 51081321
2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetic acid
CID 43243859
5-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxylic acid
CID 63850151
(2R)-1-[(5-bromo-3-pyridinyl)oxy]propan-2-ol
CID 106933138
(2S)-1-[(5-bromo-3-pyridinyl)oxy]propan-2-ol
CID 106933139
1-[5-bromo-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]propan-2-amine
CID 60908429
3-bromo-5-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyridine
CID 130603980
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
3-bromo-5-phenylmethoxypyridine
CID 15389198

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 84599493) is 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is CC(C)Cc1noc(COc2cncc(Br)c2)n1.
What is the InChIKey of 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is VRZQHFMDOSIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-8(2)3-11-15-12(18-16-11)7-17-10-4-9(13)5-14-6-10/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 312.17 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 84599493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).