1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C12H14BrN3OS — CID 43150823

IUPAC1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3OS/c1-18-6-5-10(14)12-15-11(16-17-12)8-3-2-4-9(13)7-8/h2-4,7,10H,5-6,14H2,1H3
InChIKeyBIIQXGRJLNWYKV-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.25
Rot. Bonds5

About 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 43150823) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID43150823
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3OS/c1-18-6-5-10(14)12-15-11(16-17-12)8-3-2-4-9(13)7-8/h2-4,7,10H,5-6,14H2,1H3
InChIKeyBIIQXGRJLNWYKV-UHFFFAOYSA-N
XLogP3.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93025437
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832392
(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93093235
(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136809961
4-[5-(1-amino-3-methylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810022
(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107915063
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 43150823) is 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is CSCCC(N)c1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is BIIQXGRJLNWYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-18-6-5-10(14)12-15-11(16-17-12)8-3-2-4-9(13)7-8/h2-4,7,10H,5-6,14H2,1H3.
What are the key properties of 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 328.24 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 43150823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).