2-[[4-azanyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

Systemtic Name: 2-[[4-azanyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione Openeye Name: 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindoline-1,3-dione CAS Name: 2-[[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]methyl]isoindole-1,3-dione IUPAC Name: 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione Traditional Name: 2-[[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]methyl]isoindoline-1,3-quinone Formula: C21H21N5O2S MolecularWeight: 407.48874

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCN3C(=O)C4=CC=CC=C4C3=O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCN3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C21H21N5O2S/c1-21(2,3)14-10-8-13(9-11-14)17-23-24-20(26(17)22)29-12-25-18(27)15-6-4-5-7-16(15)19(25)28/h4-11H,12,22H2,1-3H3