3-(2-ethyl-5-methyl-pyrazol-3-yl)-4-phenyl-5-(phenylmethylsulfanyl)-1,2,4-triazole hydrate

Systemtic Name: 3-(2-ethyl-5-methyl-pyrazol-3-yl)-4-phenyl-5-(phenylmethylsulfanyl)-1,2,4-triazole hydrate Openeye Name: 3-benzylsulfanyl-5-(2-ethyl-5-methyl-pyrazol-3-yl)-4-phenyl-1,2,4-triazole hydrate CAS Name: 3-(2-ethyl-5-methyl-3-pyrazolyl)-4-phenyl-5-(phenylmethylthio)-1,2,4-triazole hydrate IUPAC Name: 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-phenyl-1,2,4-triazole hydrate Traditional Name: 3-(benzylthio)-5-(2-ethyl-5-methyl-pyrazol-3-yl)-4-phenyl-1,2,4-triazole hydrate Formula: C42H44N10OS2 MolecularWeight: 768.99516

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=N1)C)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=CC=C4.CCN1C(=CC(=N1)C)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=CC=C4.O

Isomeric SMILES

CCN1C(=CC(=N1)C)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=CC=C4.CCN1C(=CC(=N1)C)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=CC=C4.O

InChI

InChI=1S/2C21H21N5S.H2O/c2*1-3-25-19(14-16(2)24-25)20-22-23-21(26(20)18-12-8-5-9-13-18)27-15-17-10-6-4-7-11-17;/h2*4-14H,3,15H2,1-2H3;1H2