1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

C13H15BrN2O2 — CID 112751732

IUPAC1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCCC(O)Cc1nc(-c2cc(Br)ccc2C)no1
InChIInChI=1S/C13H15BrN2O2/c1-3-10(17)7-12-15-13(16-18-12)11-6-9(14)5-4-8(11)2/h4-6,10,17H,3,7H2,1-2H3
InChIKeyPTUMXNXZFQYNLO-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.12
Rot. Bonds4

About 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 112751732) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID112751732
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCCC(O)Cc1nc(-c2cc(Br)ccc2C)no1
InChIInChI=1S/C13H15BrN2O2/c1-3-10(17)7-12-15-13(16-18-12)11-6-9(14)5-4-8(11)2/h4-6,10,17H,3,7H2,1-2H3
InChIKeyPTUMXNXZFQYNLO-UHFFFAOYSA-N
XLogP3.12
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107504626
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345612
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 81282056
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 114015751
1-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63349453
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55202789
N-ethyl-1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63352289
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63345566
1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345918

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 112751732) is 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CCC(O)Cc1nc(-c2cc(Br)ccc2C)no1.
What is the InChIKey of 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is PTUMXNXZFQYNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-10(17)7-12-15-13(16-18-12)11-6-9(14)5-4-8(11)2/h4-6,10,17H,3,7H2,1-2H3.
What are the key properties of 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 311.18 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 112751732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).