3-[(3-nitro-4-propoxy-phenyl)methylsulfanyl]-4-phenyl-5-(4-propoxyphenyl)-1,2,4-triazole

Systemtic Name: 3-[(3-nitro-4-propoxy-phenyl)methylsulfanyl]-4-phenyl-5-(4-propoxyphenyl)-1,2,4-triazole Openeye Name: 3-[(3-nitro-4-propoxy-phenyl)methylsulfanyl]-4-phenyl-5-(4-propoxyphenyl)-1,2,4-triazole CAS Name: 3-[(3-nitro-4-propoxyphenyl)methylthio]-4-phenyl-5-(4-propoxyphenyl)-1,2,4-triazole IUPAC Name: 3-[(3-nitro-4-propoxyphenyl)methylsulfanyl]-4-phenyl-5-(4-propoxyphenyl)-1,2,4-triazole Traditional Name: 3-[(3-nitro-4-propoxy-benzyl)thio]-4-phenyl-5-(4-propoxyphenyl)-1,2,4-triazole Formula: C27H28N4O4S MolecularWeight: 504.60062

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=C(C=C4)OCCC)[N+](=O)[O-]

Isomeric SMILES

CCCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=C(C=C4)OCCC)[N+](=O)[O-]

InChI

InChI=1S/C27H28N4O4S/c1-3-16-34-23-13-11-21(12-14-23)26-28-29-27(30(26)22-8-6-5-7-9-22)36-19-20-10-15-25(35-17-4-2)24(18-20)31(32)33/h5-15,18H,3-4,16-17,19H2,1-2H3