4-(3,4-dimethylphenyl)-3-phenyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole

Systemtic Name: 4-(3,4-dimethylphenyl)-3-phenyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole Openeye Name: 4-(3,4-dimethylphenyl)-3-phenyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole CAS Name: 4-(3,4-dimethylphenyl)-3-phenyl-5-[2-(1-pyrrolidin-1-iumyl)ethylthio]-1,2,4-triazole IUPAC Name: 4-(3,4-dimethylphenyl)-3-phenyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole Traditional Name: 4-(3,4-dimethylphenyl)-3-phenyl-5-(2-pyrrolidin-1-ium-1-ylethylthio)-1,2,4-triazole Formula: C22H27N4S+ MolecularWeight: 379.54158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=NN=C2SCC[NH+]3CCCC3)C4=CC=CC=C4)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=NN=C2SCC[NH+]3CCCC3)C4=CC=CC=C4)C

InChI

InChI=1S/C22H26N4S/c1-17-10-11-20(16-18(17)2)26-21(19-8-4-3-5-9-19)23-24-22(26)27-15-14-25-12-6-7-13-25/h3-5,8-11,16H,6-7,12-15H2,1-2H3/p+1