1-[3,4-bis(fluoranyl)phenyl]-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenyl-ethyl]urea

Systemtic Name: 1-[3,4-bis(fluoranyl)phenyl]-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenyl-ethyl]urea Openeye Name: 1-(3,4-difluorophenyl)-3-[1-[5-(m-tolylmethylsulfanyl)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenyl-ethyl]urea CAS Name: 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylthio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea IUPAC Name: 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea Traditional Name: 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenyl-ethyl]urea Formula: C31H26F2N6O3S MolecularWeight: 600.638346

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])C(CC4=CC=CC=C4)NC(=O)NC5=CC(=C(C=C5)F)F

Isomeric SMILES

CC1=CC(=CC=C1)CSC2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])C(CC4=CC=CC=C4)NC(=O)NC5=CC(=C(C=C5)F)F

InChI

InChI=1S/C31H26F2N6O3S/c1-20-6-5-9-22(16-20)19-43-31-37-36-29(38(31)24-11-13-25(14-12-24)39(41)42)28(17-21-7-3-2-4-8-21)35-30(40)34-23-10-15-26(32)27(33)18-23/h2-16,18,28H,17,19H2,1H3,(H2,34,35,40)