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

Systemtic Name: 2-[[5-heptyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid CAS Name: 2-[[5-heptyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid Traditional Name: 2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)thio]acetic acid Formula: C18H25N3O2S MolecularWeight: 347.475

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=NN=C(N1CC2=CC=CC=C2)SCC(=O)O

Isomeric SMILES

CCCCCCCC1=NN=C(N1CC2=CC=CC=C2)SCC(=O)O

InChI

InChI=1S/C18H25N3O2S/c1-2-3-4-5-9-12-16-19-20-18(24-14-17(22)23)21(16)13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,22,23)