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

Systemtic Name: 4-[[4-azanyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C20H22N4O2S MolecularWeight: 382.47928

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H22N4O2S/c1-20(2,3)16-10-8-14(9-11-16)17-22-23-19(24(17)21)27-12-13-4-6-15(7-5-13)18(25)26/h4-11H,12,21H2,1-3H3,(H,25,26)