3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole

C16H16BrN3O — CID 141286114

IUPAC3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(Br)ccc1-c1noc(-c2ccc[nH]2)n1
InChIInChI=1S/C16H16BrN3O/c1-16(2,3)12-9-10(17)6-7-11(12)14-19-15(21-20-14)13-5-4-8-18-13/h4-9,18H,1-3H3
InChIKeyVSCKBTQDWBYNRS-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.79
Rot. Bonds2

About 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole

3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole (PubChem CID 141286114) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
PubChem CID141286114
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(Br)ccc1-c1noc(-c2ccc[nH]2)n1
InChIInChI=1S/C16H16BrN3O/c1-16(2,3)12-9-10(17)6-7-11(12)14-19-15(21-20-14)13-5-4-8-18-13/h4-9,18H,1-3H3
InChIKeyVSCKBTQDWBYNRS-UHFFFAOYSA-N
XLogP4.79
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001716
5-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001702
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136847715
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 63511106
5-ethyl-3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 136990328
5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984514
2-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136927432
(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899765
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62690337
4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984308
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
CID 135572389
2-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 136984470

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole (CID 141286114) is 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole is CC(C)(C)c1cc(Br)ccc1-c1noc(-c2ccc[nH]2)n1.
What is the InChIKey of 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole?
The InChIKey is VSCKBTQDWBYNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-16(2,3)12-9-10(17)6-7-11(12)14-19-15(21-20-14)13-5-4-8-18-13/h4-9,18H,1-3H3.
What are the key properties of 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole?
3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole has a molecular weight of 346.23 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-tert-butylphenyl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 141286114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).