5-(3-chloranyl-1-benzothiophen-2-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 5-(3-chloranyl-1-benzothiophen-2-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-(3-chlorobenzothiophen-2-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-(3-chlorobenzothiophen-2-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C21H20ClN4S2+ MolecularWeight: 427.9933

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=C(C4=CC=CC=C4S3)Cl)C5=CC=CC=C5

Isomeric SMILES

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=C(C4=CC=CC=C4S3)Cl)C5=CC=CC=C5

InChI

InChI=1S/C21H19ClN4S2/c22-18-16-10-4-5-11-17(16)28-19(18)20-23-25(14-24-12-6-7-13-24)21(27)26(20)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2/p+1