4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-amine

Systemtic Name: 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-amine Openeye Name: 5-benzylsulfanyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2,4-triazol-3-amine CAS Name: 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(phenylmethylthio)-1,2,4-triazol-3-amine IUPAC Name: 5-benzylsulfanyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2,4-triazol-3-amine Traditional Name: [5-(benzylthio)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2,4-triazol-3-yl]amine Formula: C18H17N5O4S MolecularWeight: 399.42368

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)CN3C(=NN=C3SCC4=CC=CC=C4)N)[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)CN3C(=NN=C3SCC4=CC=CC=C4)N)[N+](=O)[O-]

InChI

InChI=1S/C18H17N5O4S/c19-17-20-21-18(28-10-12-4-2-1-3-5-12)22(17)8-13-6-15(23(24)25)7-14-9-26-11-27-16(13)14/h1-7H,8-11H2,(H2,19,20)