60182284 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 16 8 7 7 7 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 2 3 3 4 4 5 6 6 6 7 7 7 8 10 10 11 11 13 13 14 14 15 15 16 17 17 18 18 19 7 12 9 12 8 19 5 9 12 9 10 11 8 20 21 13 14 22 15 23 17 24 16 25 16 26 27 18 28 19 29 30 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 2 1 1 2 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 3.9538 3.675 3.7281 2.057 2.366 2.866 3.5471 4.1349 2.866 2 3.732 3.366 5.1294 2 3.732 2.866 5.7172 5.3104 4.3159 3.1164 3.0331 1.4631 4.269 5.3816 1.4631 4.269 2.866 6.3338 5.6749 4.0637 0.9514 -0.8087 3.5875 -0.8087 0.1424 -2.3965 1.8649 2.6739 -1.3965 -2.8965 -2.8965 0.1424 2.5694 -3.8965 -3.8965 -4.3965 3.3784 4.292 4.3965 2.3109 1.5182 -2.5865 -2.5865 2.003 -4.2065 -4.2065 -5.0165 3.3136 4.7936 4.9629 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 6 6 8 10 11 13 14 15 17 18 9 12 8 19 5 9 12 10 11 13 14 15 17 16 16 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C07320004000000000000000000000000001600000003C400000000000000001F000001E04080000000C08C5DE04BC8092081448AA03357754009280207D02301AD821386CD80826F2E0B5998C310864C801C8E98798C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-5-(2-pyridylmethylsulfanyl)-1,3,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-5-(2-pyridinylmethylthio)-1,3,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-5-(2-pyridylmethylthio)-1,3,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11N3OS/c1-2-6-11(7-3-1)13-16-17-14(18-13)19-10-12-8-4-5-9-15-12/h1-9H,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PVURPZFGWFHAPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.06228316 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.06228316 19 0 0 0 0 0 0 0 1 -1