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

Systemtic Name: methyl 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoate hydrate Openeye Name: methyl 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoate hydrate CAS Name: 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenylmethyl]benzoic acid methyl ester hydrate IUPAC Name: methyl 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenylmethyl]benzoate hydrate Traditional Name: 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoic acid methyl ester hydrate Formula: C23H29N3O5S MolecularWeight: 459.55846

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=NC(=NN1)S(=O)(=O)C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)OC.O

Isomeric SMILES

CCCCCCC1=NC(=NN1)S(=O)(=O)C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)OC.O

InChI

InChI=1S/C23H27N3O4S.H2O/c1-3-4-5-9-16-20-24-23(26-25-20)31(28,29)21(17-12-7-6-8-13-17)18-14-10-11-15-19(18)22(27)30-2;/h6-8,10-15,21H,3-5,9,16H2,1-2H3,(H,24,25,26);1H2