2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]prop-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline hydrochloride

Systemtic Name: 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]prop-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline hydrochloride Openeye Name: 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]allyl]-7-nitro-3,4-dihydro-1H-isoquinoline hydrochloride CAS Name: 2-[2-[[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]prop-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline hydrochloride IUPAC Name: 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]prop-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline hydrochloride Traditional Name: 2-[2-[[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]allyl]-7-nitro-3,4-dihydro-1H-isoquinoline hydrochloride Formula: C22H24ClN5O2S MolecularWeight: 457.97626

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC(=C)CN2CCC3=C(C2)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4.Cl

Isomeric SMILES

CN1C(=NN=C1SCC(=C)CN2CCC3=C(C2)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4.Cl

InChI

InChI=1S/C22H23N5O2S.ClH/c1-16(13-26-11-10-17-8-9-20(27(28)29)12-19(17)14-26)15-30-22-24-23-21(25(22)2)18-6-4-3-5-7-18;/h3-9,12H,1,10-11,13-15H2,2H3;1H