7-(4-ethyl-5-methyl-1,2,3-triazol-2-yl)-3-(4-methyl-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)chromen-2-one; methyl sulfate

Systemtic Name: 7-(4-ethyl-5-methyl-1,2,3-triazol-2-yl)-3-(4-methyl-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)chromen-2-one; methyl sulfate Openeye Name: 7-(4-ethyl-5-methyl-triazol-2-yl)-3-(4-methyl-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)chromen-2-one; methyl sulfate CAS Name: 7-(4-ethyl-5-methyl-2-triazolyl)-3-(4-methyl-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)-1-benzopyran-2-one; methyl sulfate IUPAC Name: 7-(4-ethyl-5-methyltriazol-2-yl)-3-(4-methyl-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)chromen-2-one; methyl sulfate Traditional Name: 7-(4-ethyl-5-methyl-triazol-2-yl)-3-(4-methyl-1,5-dihydro-1,2,4-triazol-1-ium-1-yl)coumarin; methyl sulfate Formula: C18H22N6O6S MolecularWeight: 450.46888

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN(N=C1C)C2=CC3=C(C=C2)C=C(C(=O)O3)[NH+]4CN(C=N4)C.COS(=O)(=O)[O-]

Isomeric SMILES

CCC1=NN(N=C1C)C2=CC3=C(C=C2)C=C(C(=O)O3)[NH+]4CN(C=N4)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C17H18N6O2.CH4O4S/c1-4-14-11(2)19-23(20-14)13-6-5-12-7-15(17(24)25-16(12)8-13)22-10-21(3)9-18-22;1-5-6(2,3)4/h5-9H,4,10H2,1-3H3;1H3,(H,2,3,4)