779998 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 16 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 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 14 14 15 15 16 16 16 18 18 19 19 20 8 17 11 17 4 11 17 9 10 11 12 13 16 8 14 15 21 22 12 23 13 24 25 26 18 27 19 28 29 30 31 20 32 20 33 34 1 1 1 1 1 2 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 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 3.7634 4.0421 5.6602 5.3511 4.8511 4.8511 3.5823 4.1701 5.7172 3.9851 4.8511 5.7172 3.9851 3.989 2.5878 4.8511 4.3511 3.4013 2 2.4067 4.6841 4.6008 6.2541 3.4482 6.2541 3.4482 4.6056 2.3356 4.2311 4.8511 5.4711 3.6534 1.3834 2.0423 1.4514 -0.3087 -0.3087 0.6424 -1.8965 -3.8965 3.1739 2.3649 -2.3965 -2.3965 -0.8965 -3.3965 -3.3965 4.0875 3.0694 -4.8965 0.6424 4.8965 3.8784 4.792 2.0182 2.8109 -2.0865 -2.0865 -3.7065 -3.7065 4.1523 2.503 -4.8965 -5.5165 -4.8965 5.4629 3.8136 5.2936 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 5 5 6 6 7 7 9 10 14 15 18 19 11 17 4 11 17 9 10 12 13 14 15 12 13 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B200040000000000000000000000000016000000030600000000000000001D000001E04080000000C0085DA00B20080000448AA02217210009200006C00101A8821200CD80826B2A0B51988310064C80108A98798C8308E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-(p-tolyl)-1,3,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylphenyl)-5-(phenylmethylthio)-1,3,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylphenyl)-5-(phenylmethylsulfanyl)-1,3,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzylthio)-5-(p-tolyl)-1,3,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14N2OS/c1-12-7-9-14(10-8-12)15-17-18-16(19-15)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FAQJOZMUTLORRH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.08268425 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.08268425 20 0 0 0 0 0 0 0 1 -1