8-[3-methoxy-4-(phenylsulfinyl)phenyl]pyrazolo[1,5-a][1,3,5]triazine; 1,3,5-triazin-2-olate; dihydrate

Systemtic Name: 8-[3-methoxy-4-(phenylsulfinyl)phenyl]pyrazolo[1,5-a][1,3,5]triazine; 1,3,5-triazin-2-olate; dihydrate Openeye Name: 8-[4-(benzenesulfinyl)-3-methoxy-phenyl]pyrazolo[1,5-a][1,3,5]triazine; 1,3,5-triazin-2-olate; dihydrate CAS Name: 8-[4-(benzenesulfinyl)-3-methoxyphenyl]pyrazolo[1,5-a][1,3,5]triazine; 1,3,5-triazin-2-olate; dihydrate IUPAC Name: 8-[4-(benzenesulfinyl)-3-methoxyphenyl]pyrazolo[1,5-a][1,3,5]triazine; 1,3,5-triazin-2-olate; dihydrate Traditional Name: 8-[4-(benzenesulfinyl)-3-methoxy-phenyl]pyrazolo[1,5-a][1,3,5]triazine; s-triazin-2-olate; dihydrate Formula: C21H20N7O5S- MolecularWeight: 482.4924

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2=C3N=CN=CN3N=C2)S(=O)C4=CC=CC=C4.C1=NC=NC(=N1)[O-].O.O

Isomeric SMILES

COC1=C(C=CC(=C1)C2=C3N=CN=CN3N=C2)S(=O)C4=CC=CC=C4.C1=NC=NC(=N1)[O-].O.O

InChI

InChI=1S/C18H14N4O2S.C3H3N3O.2H2O/c1-24-16-9-13(15-10-21-22-12-19-11-20-18(15)22)7-8-17(16)25(23)14-5-3-2-4-6-14;7-3-5-1-4-2-6-3;;/h2-12H,1H3;1-2H,(H,4,5,6,7);2*1H2/p-1