phenyl 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate

Systemtic Name: phenyl 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate Openeye Name: phenyl 2-[[4-cyclohexyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate CAS Name: 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanesulfonate Traditional Name: 2-[[4-cyclohexyl-5-(2-thenyl)-1,2,4-triazol-3-yl]thio]ethanesulfonic acid phenyl ester Formula: C21H25N3O3S3 MolecularWeight: 463.6365

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C(=NN=C2SCCS(=O)(=O)OC3=CC=CC=C3)CC4=CC=CS4

Isomeric SMILES

C1CCC(CC1)N2C(=NN=C2SCCS(=O)(=O)OC3=CC=CC=C3)CC4=CC=CS4

InChI

InChI=1S/C21H25N3O3S3/c25-30(26,27-18-10-5-2-6-11-18)15-14-29-21-23-22-20(16-19-12-7-13-28-19)24(21)17-8-3-1-4-9-17/h2,5-7,10-13,17H,1,3-4,8-9,14-16H2