53495035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 21 21 22 22 23 11 20 24 24 24 13 20 15 24 8 13 20 12 13 14 11 16 17 25 26 15 27 19 28 18 21 29 22 30 19 31 32 23 33 23 34 35 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 5.8198 3 2 4 5.5411 3 3.923 4.232 4.732 6.0009 5.4131 3.866 4.732 5.5981 3.866 6.9954 5.5942 4.732 5.5981 5.232 7.5832 6.1819 7.1765 3 4.9824 4.8991 3.3291 6.135 7.2476 4.9775 4.732 6.135 8.1998 5.9298 7.5409 1.9514 -5.3965 -4.3965 -4.3965 0.1913 -3.3965 0.1913 1.1424 -1.3965 3.6739 2.8649 -1.8965 -0.3965 -1.8965 -2.8965 3.5694 4.5875 -3.3965 -2.8965 1.1424 4.3784 5.3965 5.292 -4.3965 3.3109 2.5182 -1.5865 -1.5865 3.003 4.6523 -4.0165 -3.2065 4.3136 5.9629 5.7936 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 9 10 10 12 14 15 16 17 18 21 22 13 20 8 13 20 12 14 16 17 15 19 18 21 22 19 23 23 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B318040000000000000000000000000016000000030600000000000000001D000001F04080000000C0485DA10B00680000448AA02217210009208006C20101A8821260CD80C26B2A4B51B88312064C81108A987FAC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzylsulfanyl-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(phenylmethylthio)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzylsulfanyl-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzylsulfanyl-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(phenylmethylsulfanyl)-5-[3-(trifluoromethyloxy)phenyl]-1,3,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzylthio)-5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H11F3N2O2S/c17-16(18,19)23-13-8-4-7-12(9-13)14-20-21-15(22-14)24-10-11-5-2-1-3-6-11/h1-9H,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KPONWZIBJGRTRH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.04933326 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H11F3N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC(=CC=C3)OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC(=CC=C3)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.04933326 24 0 0 0 0 0 0 0 1 -1