3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole

C11H12BrN3OS — CID 126834223

IUPAC3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
SMILESCSCC(C)c1nc(-c2ccncc2Br)no1
InChIInChI=1S/C11H12BrN3OS/c1-7(6-17-2)11-14-10(15-16-11)8-3-4-13-5-9(8)12/h3-5,7H,6H2,1-2H3
InChIKeyDICNEQQTWDFXSM-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.36
Rot. Bonds4

About 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole

3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole (PubChem CID 126834223) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
PubChem CID126834223
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
SMILESCSCC(C)c1nc(-c2ccncc2Br)no1
InChIInChI=1S/C11H12BrN3OS/c1-7(6-17-2)11-14-10(15-16-11)8-3-4-13-5-9(8)12/h3-5,7H,6H2,1-2H3
InChIKeyDICNEQQTWDFXSM-UHFFFAOYSA-N
XLogP3.36
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole with MolForge

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Related Compounds

N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine
CID 126834221
3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
CID 136572085
3-chloro-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
CID 130485969
(1S)-1-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899860
3-(3-bromo-4-pyridinyl)-5-(1-ethoxycyclopentyl)-1,2,4-oxadiazole
CID 126834218
1-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 114876517
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008092
N-ethyl-4-methyl-3-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 114878947
5-butan-2-yl-3-pyridin-4-yl-1,2,4-oxadiazole
CID 91114628
(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107915063
(1R)-2-(1H-imidazol-5-yl)-1-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104982353
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55200898

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole (CID 126834223) is 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole is CSCC(C)c1nc(-c2ccncc2Br)no1.
What is the InChIKey of 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole?
The InChIKey is DICNEQQTWDFXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7(6-17-2)11-14-10(15-16-11)8-3-4-13-5-9(8)12/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole?
3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole has a molecular weight of 314.21 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 126834223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).