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

Systemtic Name: 3-[[4-azanyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-amino-5-p-anisyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C18H18N4O3S MolecularWeight: 370.42552

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC2=NN=C(N2N)SCC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

COC1=CC=C(C=C1)CC2=NN=C(N2N)SCC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C18H18N4O3S/c1-25-15-7-5-12(6-8-15)10-16-20-21-18(22(16)19)26-11-13-3-2-4-14(9-13)17(23)24/h2-9H,10-11,19H2,1H3,(H,23,24)