3-[3-[3-[(3-bromanylphenoxy)methyl]phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propyl-diethyl-azanium

Systemtic Name: 3-[3-[3-[(3-bromanylphenoxy)methyl]phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propyl-diethyl-azanium Openeye Name: 3-[3-[3-[(3-bromophenoxy)methyl]phenyl]-5-thioxo-1H-1,2,4-triazol-4-yl]propyl-diethyl-ammonium CAS Name: 3-[3-[3-[(3-bromophenoxy)methyl]phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propyl-diethylammonium IUPAC Name: 3-[3-[3-[(3-bromophenoxy)methyl]phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propyl-diethylazanium Traditional Name: 3-[3-[3-[(3-bromophenoxy)methyl]phenyl]-5-thioxo-1H-1,2,4-triazol-4-yl]propyl-diethyl-ammonium Formula: C22H28BrN4OS+ MolecularWeight: 476.45292

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCCN1C(=NNC1=S)C2=CC(=CC=C2)COC3=CC(=CC=C3)Br

Isomeric SMILES

CC[NH+](CC)CCCN1C(=NNC1=S)C2=CC(=CC=C2)COC3=CC(=CC=C3)Br

InChI

InChI=1S/C22H27BrN4OS/c1-3-26(4-2)12-7-13-27-21(24-25-22(27)29)18-9-5-8-17(14-18)16-28-20-11-6-10-19(23)15-20/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3,(H,25,29)/p+1