2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[(4-cyclohexyl-5-piperonyl-1,2,4-triazol-3-yl)thio]acetic acid Formula: C18H21N3O4S MolecularWeight: 375.44204

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C(=NN=C2SCC(=O)O)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCC(CC1)N2C(=NN=C2SCC(=O)O)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C18H21N3O4S/c22-17(23)10-26-18-20-19-16(21(18)13-4-2-1-3-5-13)9-12-6-7-14-15(8-12)25-11-24-14/h6-8,13H,1-5,9-11H2,(H,22,23)