5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(phenylmethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(phenylmethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-[(1,3-benzothiazol-2-ylthio)methyl]-4-(phenylmethyl)-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-[(1,3-benzothiazol-2-ylthio)methyl]-4-benzyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C22H24N5S3+ MolecularWeight: 454.65446

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CN2C(=S)N(C(=N2)CSC3=NC4=CC=CC=C4S3)CC5=CC=CC=C5

Isomeric SMILES

C1CC[NH+](C1)CN2C(=S)N(C(=N2)CSC3=NC4=CC=CC=C4S3)CC5=CC=CC=C5

InChI

InChI=1S/C22H23N5S3/c28-22-26(14-17-8-2-1-3-9-17)20(24-27(22)16-25-12-6-7-13-25)15-29-21-23-18-10-4-5-11-19(18)30-21/h1-5,8-11H,6-7,12-16H2/p+1