5-(4-chlorophenyl)-3-(pyridin-3-ylmethyl)-4H-1,3,4-benzotriazepine-2-thione; 4-methylbenzenesulfonic acid

Systemtic Name: 5-(4-chlorophenyl)-3-(pyridin-3-ylmethyl)-4H-1,3,4-benzotriazepine-2-thione; 4-methylbenzenesulfonic acid Openeye Name: 5-(4-chlorophenyl)-3-(3-pyridylmethyl)-4H-1,3,4-benzotriazepine-2-thione; 4-methylbenzenesulfonic acid CAS Name: 5-(4-chlorophenyl)-3-(3-pyridinylmethyl)-4H-1,3,4-benzotriazepine-2-thione; 4-methylbenzenesulfonic acid IUPAC Name: 5-(4-chlorophenyl)-3-(pyridin-3-ylmethyl)-4H-1,3,4-benzotriazepine-2-thione; 4-methylbenzenesulfonic acid Traditional Name: 5-(4-chlorophenyl)-3-(3-pyridylmethyl)-4H-1,3,4-benzotriazepine-2-thione; tosylic acid Formula: C27H23ClN4O3S2 MolecularWeight: 551.07952

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC2=C(NN(C(=S)N=C2C=C1)CC3=CN=CC=C3)C4=CC=C(C=C4)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC2=C(NN(C(=S)N=C2C=C1)CC3=CN=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H15ClN4S.C7H8O3S/c21-16-9-7-15(8-10-16)19-17-5-1-2-6-18(17)23-20(26)25(24-19)13-14-4-3-11-22-12-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-12,24H,13H2;2-5H,1H3,(H,8,9,10)