[4-(3-azanyl-3-oxidanylidene-propyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl-[(4-tert-butylphenyl)methyl]-methyl-azanium

Systemtic Name: [4-(3-azanyl-3-oxidanylidene-propyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl-[(4-tert-butylphenyl)methyl]-methyl-azanium Openeye Name: [4-(3-amino-3-oxo-propyl)-3-(2-thienyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-[(4-tert-butylphenyl)methyl]-methyl-ammonium CAS Name: [4-(3-amino-3-oxopropyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl-[(4-tert-butylphenyl)methyl]-methylammonium IUPAC Name: [4-(3-amino-3-oxopropyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl-[(4-tert-butylphenyl)methyl]-methylazanium Traditional Name: [4-(3-amino-3-keto-propyl)-3-(2-thienyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-(4-tert-butylbenzyl)-methyl-ammonium Formula: C22H30N5OS2+ MolecularWeight: 444.6365

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C[NH+](C)CN2C(=S)N(C(=N2)C3=CC=CS3)CCC(=O)N

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C[NH+](C)CN2C(=S)N(C(=N2)C3=CC=CS3)CCC(=O)N

InChI

InChI=1S/C22H29N5OS2/c1-22(2,3)17-9-7-16(8-10-17)14-25(4)15-27-21(29)26(12-11-19(23)28)20(24-27)18-6-5-13-30-18/h5-10,13H,11-12,14-15H2,1-4H3,(H2,23,28)/p+1