1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitro-phenyl]piperazin-4-ium

Systemtic Name: 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitro-phenyl]piperazin-4-ium Openeye Name: 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitro-phenyl]piperazin-4-ium CAS Name: 1-[3-[(4-methyl-1,2,4-triazol-3-yl)thio]-4-nitrophenyl]piperazin-4-ium IUPAC Name: 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrophenyl]piperazin-4-ium Traditional Name: 1-[3-[(4-methyl-1,2,4-triazol-3-yl)thio]-4-nitro-phenyl]piperazin-4-ium Formula: C13H17N6O2S+ MolecularWeight: 321.37808

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=CC(=C2)N3CC[NH2+]CC3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=CC(=C2)N3CC[NH2+]CC3)[N+](=O)[O-]

InChI

InChI=1S/C13H16N6O2S/c1-17-9-15-16-13(17)22-12-8-10(2-3-11(12)19(20)21)18-6-4-14-5-7-18/h2-3,8-9,14H,4-7H2,1H3/p+1