60182306 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 36 37 17 16 8 7 7 7 7 7 6 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 2 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 17 17 18 18 20 20 21 21 22 23 23 24 24 25 12 19 16 19 5 9 11 6 10 8 16 19 13 14 11 12 26 27 28 17 29 18 30 16 20 21 22 31 22 32 23 33 24 34 35 25 36 25 37 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 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 36 37 2.866 3.9538 3.675 4.6349 5.4439 5.1349 2.057 2.366 4.6349 4.1349 3.8258 3.5471 3.7688 5.5009 2.866 2.866 3.7688 5.5009 3.366 2 3.732 4.6349 2 3.732 2.866 3.2362 3.1164 3.0331 3.2319 6.0378 3.2319 6.0378 1.4631 4.269 4.6349 1.4631 4.269 -6.3046 0.0432 -1.7168 3.3046 2.7168 1.7658 -1.7168 -0.7658 4.3046 1.7658 2.7168 0.9568 4.8046 4.8046 -3.3046 -2.3046 5.8046 5.8046 -0.7658 -3.8046 -3.8046 6.3046 -4.8046 -4.8046 -5.3046 2.9084 1.4028 0.6101 4.4946 4.4946 6.1146 6.1146 -3.4946 -3.4946 6.9246 -5.1146 -5.1146 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 7 7 8 9 9 10 13 14 15 15 17 18 20 21 23 24 16 19 5 11 6 10 8 16 19 13 14 11 17 18 20 21 22 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BA000440000000000000000000000000162C0000030600000000000000001F400001E06080000000C0AC5DE24BCC092080448AA03357754009204247D97101A9821387ED80866F2E1B7999C310864C801C8E98798C8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-[(1-phenyl-4-triazolyl)methylthio]-1,3,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-[(1-phenyl-1,2,3-triazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-[(1-phenyltriazol-4-yl)methylthio]-1,3,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H12ClN5OS/c18-13-8-6-12(7-9-13)16-20-21-17(24-16)25-11-14-10-23(22-19-14)15-4-2-1-3-5-15/h1-10H,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GMRWWIAYZWSOAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 369.0451089 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H12ClN5OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 369.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(N=N2)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(N=N2)CSC3=NN=C(O3)C4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 369.0451089 25 0 0 0 0 0 0 0 1 -1