5-chloranylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one; [4-(5-ethylthiophen-2-yl)-5-methyl-1,2,4-triazol-3-yl]methanamine; 4-(iodanylmethyl)benzenesulfonate

Systemtic Name: 5-chloranylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one; [4-(5-ethylthiophen-2-yl)-5-methyl-1,2,4-triazol-3-yl]methanamine; 4-(iodanylmethyl)benzenesulfonate Openeye Name: 5-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one; [4-(5-ethyl-2-thienyl)-5-methyl-1,2,4-triazol-3-yl]methanamine; 4-(iodomethyl)benzenesulfonate CAS Name: 5-chloro-7-bicyclo[4.1.0]hepta-1(6),2,4-trienone; [4-(5-ethyl-2-thiophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine; 4-(iodomethyl)benzenesulfonate IUPAC Name: 5-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one; [4-(5-ethylthiophen-2-yl)-5-methyl-1,2,4-triazol-3-yl]methanamine; 4-(iodomethyl)benzenesulfonate Traditional Name: 5-chlorobicyclo[4.1.0]hepta-1(6),2,4-trien-7-one; [4-(5-ethyl-2-thienyl)-5-methyl-1,2,4-triazol-3-yl]methylamine; 4-(iodomethyl)besylate Formula: C24H23ClIN4O4S2- MolecularWeight: 657.95129

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(S1)N2C(=NN=C2CN)C.C1=CC2=C(C2=O)C(=C1)Cl.C1=CC(=CC=C1CI)S(=O)(=O)[O-]

Isomeric SMILES

CCC1=CC=C(S1)N2C(=NN=C2CN)C.C1=CC2=C(C2=O)C(=C1)Cl.C1=CC(=CC=C1CI)S(=O)(=O)[O-]

InChI

InChI=1S/C10H14N4S.C7H3ClO.C7H7IO3S/c1-3-8-4-5-10(15-8)14-7(2)12-13-9(14)6-11;8-5-3-1-2-4-6(5)7(4)9;8-5-6-1-3-7(4-2-6)12(9,10)11/h4-5H,3,6,11H2,1-2H3;1-3H;1-4H,5H2,(H,9,10,11)/p-1