4-[4-chloranyl-5-methyl-2-(phenylmethylsulfanyl)phenyl]sulfonyl-5,7-dimethyl-1,2,4-triazepin-3-amine

Systemtic Name: 4-[4-chloranyl-5-methyl-2-(phenylmethylsulfanyl)phenyl]sulfonyl-5,7-dimethyl-1,2,4-triazepin-3-amine Openeye Name: 4-(2-benzylsulfanyl-4-chloro-5-methyl-phenyl)sulfonyl-5,7-dimethyl-1,2,4-triazepin-3-amine CAS Name: 4-[4-chloro-5-methyl-2-(phenylmethylthio)phenyl]sulfonyl-5,7-dimethyl-1,2,4-triazepin-3-amine IUPAC Name: 4-(2-benzylsulfanyl-4-chloro-5-methylphenyl)sulfonyl-5,7-dimethyl-1,2,4-triazepin-3-amine Traditional Name: [4-[2-(benzylthio)-4-chloro-5-methyl-phenyl]sulfonyl-5,7-dimethyl-1,2,4-triazepin-3-yl]amine Formula: C20H21ClN4O2S2 MolecularWeight: 448.98934

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Cl)SCC2=CC=CC=C2)S(=O)(=O)N3C(=CC(=NN=C3N)C)C

Isomeric SMILES

CC1=CC(=C(C=C1Cl)SCC2=CC=CC=C2)S(=O)(=O)N3C(=CC(=NN=C3N)C)C

InChI

InChI=1S/C20H21ClN4O2S2/c1-13-9-19(18(11-17(13)21)28-12-16-7-5-4-6-8-16)29(26,27)25-15(3)10-14(2)23-24-20(25)22/h4-11H,12H2,1-3H3,(H2,22,24)