2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate

Systemtic Name: 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate Openeye Name: 2-hexyldecyl 6-isocyano-5-(o-tolylsulfanyl)-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate CAS Name: 6-isocyano-5-[(2-methylphenyl)thio]-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid 2-hexyldecyl ester IUPAC Name: 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate Traditional Name: 6-isocyano-5-(o-tolylthio)-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid 2-hexyldecyl ester Formula: C36H46N4O2S MolecularWeight: 598.84104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(CCCCCC)COC(=O)C1=C2NN=C(N2C(=C1[N+]#[C-])SC3=CC=CC=C3C)C4=CC=CC=C4

Isomeric SMILES

CCCCCCCCC(CCCCCC)COC(=O)C1=C2NN=C(N2C(=C1[N+]#[C-])SC3=CC=CC=C3C)C4=CC=CC=C4

InChI

InChI=1S/C36H46N4O2S/c1-5-7-9-11-12-15-22-28(21-14-10-8-6-2)26-42-36(41)31-32(37-4)35(43-30-25-19-18-20-27(30)3)40-33(38-39-34(31)40)29-23-16-13-17-24-29/h13,16-20,23-25,28,39H,5-12,14-15,21-22,26H2,1-3H3