3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)-1,2,4-triazole

Systemtic Name: 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)-1,2,4-triazole Openeye Name: 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)-1,2,4-triazole CAS Name: 3-(hexylthio)-4-methyl-5-[1-phenyl-5-(1-pyrrolyl)-4-pyrazolyl]-1,2,4-triazole IUPAC Name: 3-hexylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole Traditional Name: 3-(hexylthio)-4-methyl-5-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)-1,2,4-triazole Formula: C22H26N6S MolecularWeight: 406.54704

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NN=C(N1C)C2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

Isomeric SMILES

CCCCCCSC1=NN=C(N1C)C2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

InChI

InChI=1S/C22H26N6S/c1-3-4-5-11-16-29-22-25-24-20(26(22)2)19-17-23-28(18-12-7-6-8-13-18)21(19)27-14-9-10-15-27/h6-10,12-15,17H,3-5,11,16H2,1-2H3