4-(4-fluorophenyl)-5-phenyl-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 4-(4-fluorophenyl)-5-phenyl-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 4-(4-fluorophenyl)-5-phenyl-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 4-(4-fluorophenyl)-5-phenyl-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 4-(4-fluorophenyl)-5-phenyl-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 4-(4-fluorophenyl)-5-phenyl-2-(1,4-thiazepan-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione Formula: C20H22FN4S2+ MolecularWeight: 401.543883

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCSC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)F

Isomeric SMILES

C1C[NH+](CCSC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)F

InChI

InChI=1S/C20H21FN4S2/c21-17-7-9-18(10-8-17)25-19(16-5-2-1-3-6-16)22-24(20(25)26)15-23-11-4-13-27-14-12-23/h1-3,5-10H,4,11-15H2/p+1