cyclohexyl 2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: cyclohexyl 2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: cyclohexyl 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(phenylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]acetic acid cyclohexyl ester IUPAC Name: cyclohexyl 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate Traditional Name: 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetic acid cyclohexyl ester Formula: C22H24N4O2S MolecularWeight: 408.51656

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)OC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CN=CC=C4

Isomeric SMILES

C1CCC(CC1)OC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CN=CC=C4

InChI

InChI=1S/C22H24N4O2S/c27-20(28-19-11-5-2-6-12-19)16-29-22-25-24-21(18-10-7-13-23-14-18)26(22)15-17-8-3-1-4-9-17/h1,3-4,7-10,13-14,19H,2,5-6,11-12,15-16H2