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

C14H17BrN2O2 — CID 103084073

IUPAC1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1nc(-c2ccc(Br)cc2C)no1
InChIInChI=1S/C14H17BrN2O2/c1-3-4-11(18)8-13-16-14(17-19-13)12-6-5-10(15)7-9(12)2/h5-7,11,18H,3-4,8H2,1-2H3
InChIKeyIPTZUDZGEXVZSR-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.51
Rot. Bonds5

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

1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (PubChem CID 103084073) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.

Molecular Properties

Compound Name1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
PubChem CID103084073
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1nc(-c2ccc(Br)cc2C)no1
InChIInChI=1S/C14H17BrN2O2/c1-3-4-11(18)8-13-16-14(17-19-13)12-6-5-10(15)7-9(12)2/h5-7,11,18H,3-4,8H2,1-2H3
InChIKeyIPTZUDZGEXVZSR-UHFFFAOYSA-N
XLogP3.51
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 112751732
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 107504625
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanamine
CID 103084091
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
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63344995
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346174
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107280243

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The IUPAC name of 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (CID 103084073) is 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.
What is the SMILES notation for 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The canonical SMILES for 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is CCCC(O)Cc1nc(-c2ccc(Br)cc2C)no1.
What is the InChIKey of 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The InChIKey is IPTZUDZGEXVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-3-4-11(18)8-13-16-14(17-19-13)12-6-5-10(15)7-9(12)2/h5-7,11,18H,3-4,8H2,1-2H3.
What are the key properties of 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol has a molecular weight of 325.21 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is sourced from PubChem (CID 103084073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).