methyl 3-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 3-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate CAS Name: 3-[[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid methyl ester Formula: C21H21N3O2S MolecularWeight: 379.47534

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2CC3=CC=CC=C3)C4CC4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2CC3=CC=CC=C3)C4CC4

InChI

InChI=1S/C21H21N3O2S/c1-26-20(25)18-9-5-8-16(12-18)14-27-21-23-22-19(17-10-11-17)24(21)13-15-6-3-2-4-7-15/h2-9,12,17H,10-11,13-14H2,1H3