1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine

C13H16BrN3OS — CID 66054350

IUPAC1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3OS/c1-3-15-9(2)13-16-12(17-18-13)8-19-11-6-4-10(14)5-7-11/h4-7,9,15H,3,8H2,1-2H3
InChIKeyZPZQBANHCFKTPU-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.79
Rot. Bonds6

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

1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (PubChem CID 66054350) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
PubChem CID66054350
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3OS/c1-3-15-9(2)13-16-12(17-18-13)8-19-11-6-4-10(14)5-7-11/h4-7,9,15H,3,8H2,1-2H3
InChIKeyZPZQBANHCFKTPU-UHFFFAOYSA-N
XLogP3.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The IUPAC name of 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine (CID 66054350) is 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The canonical SMILES for 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is CCNC(C)c1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
The InChIKey is ZPZQBANHCFKTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-3-15-9(2)13-16-12(17-18-13)8-19-11-6-4-10(14)5-7-11/h4-7,9,15H,3,8H2,1-2H3.
What are the key properties of 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine?
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine has a molecular weight of 342.26 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine is sourced from PubChem (CID 66054350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).