methyl 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfanyl-phenyl-methyl]benzoate hydrate

Systemtic Name: methyl 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfanyl-phenyl-methyl]benzoate hydrate Openeye Name: methyl 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfanyl-phenyl-methyl]benzoate hydrate CAS Name: 2-[[(5-octyl-1H-1,2,4-triazol-3-yl)thio]-phenylmethyl]benzoic acid methyl ester hydrate IUPAC Name: methyl 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfanyl-phenylmethyl]benzoate hydrate Traditional Name: 2-[[(5-octyl-1H-1,2,4-triazol-3-yl)thio]-phenyl-methyl]benzoic acid methyl ester hydrate Formula: C25H33N3O3S MolecularWeight: 455.61282

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=NC(=NN1)SC(C2=CC=CC=C2)C3=CC=CC=C3C(=O)OC.O

Isomeric SMILES

CCCCCCCCC1=NC(=NN1)SC(C2=CC=CC=C2)C3=CC=CC=C3C(=O)OC.O

InChI

InChI=1S/C25H31N3O2S.H2O/c1-3-4-5-6-7-11-18-22-26-25(28-27-22)31-23(19-14-9-8-10-15-19)20-16-12-13-17-21(20)24(29)30-2;/h8-10,12-17,23H,3-7,11,18H2,1-2H3,(H,26,27,28);1H2