(2,6-ditert-butyl-4-methyl-cyclohexyl) 6-isocyano-5-methanoyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

Systemtic Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 6-isocyano-5-methanoyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate Openeye Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 5-formyl-6-isocyano-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate CAS Name: 5-formyl-6-isocyano-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid (2,6-ditert-butyl-4-methylcyclohexyl) ester IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 5-formyl-6-isocyano-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate Traditional Name: 5-formyl-6-isocyano-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid (2,6-ditert-butyl-4-methyl-cyclohexyl) ester Formula: C29H36N4O3 MolecularWeight: 488.62114

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C3N=C(NN3C(=C2[N+]#[C-])C=O)C4=CC=CC=C4)C(C)(C)C

Isomeric SMILES

CC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C3N=C(NN3C(=C2[N+]#[C-])C=O)C4=CC=CC=C4)C(C)(C)C

InChI

InChI=1S/C29H36N4O3/c1-17-14-19(28(2,3)4)24(20(15-17)29(5,6)7)36-27(35)22-23(30-8)21(16-34)33-26(22)31-25(32-33)18-12-10-9-11-13-18/h9-13,16-17,19-20,24H,14-15H2,1-7H3,(H,31,32)