2-[[5-(2-heptoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(2-heptoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[5-(2-heptoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(2-heptoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[5-(2-heptoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[5-(2-heptoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid Formula: C23H27N3O3S MolecularWeight: 425.54378

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=CC=CC=C1C2=NN=C(N2C3=CC=CC=C3)SCC(=O)O

Isomeric SMILES

CCCCCCCOC1=CC=CC=C1C2=NN=C(N2C3=CC=CC=C3)SCC(=O)O

InChI

InChI=1S/C23H27N3O3S/c1-2-3-4-5-11-16-29-20-15-10-9-14-19(20)22-24-25-23(30-17-21(27)28)26(22)18-12-7-6-8-13-18/h6-10,12-15H,2-5,11,16-17H2,1H3,(H,27,28)