3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine

C12H14BrN3O2S — CID 66144299

IUPAC3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
SMILESCOCCNc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C12H14BrN3O2S/c1-17-7-6-14-12-15-11(16-18-12)8-19-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyNAHYJFAKPXVYMJ-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.18
Rot. Bonds7

About 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine

3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine (PubChem CID 66144299) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
PubChem CID66144299
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
SMILESCOCCNc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C12H14BrN3O2S/c1-17-7-6-14-12-15-11(16-18-12)8-19-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyNAHYJFAKPXVYMJ-UHFFFAOYSA-N
XLogP3.18
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085700
3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 66071088
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81086384
3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 62596316
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
3-(phenylsulfanylmethyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 65143451
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464456
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66098664
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66143335
ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482113
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 66142750

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine (CID 66144299) is 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine is COCCNc1nc(CSc2ccccc2Br)no1.
What is the InChIKey of 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is NAHYJFAKPXVYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-17-7-6-14-12-15-11(16-18-12)8-19-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,15,16).
What are the key properties of 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 344.23 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 66144299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).