60182296 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 38 39 40 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 6 1 1 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 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 22 22 23 23 24 24 25 25 26 13 21 20 21 5 9 11 6 12 8 20 21 10 27 28 14 15 12 29 13 30 31 16 32 17 33 18 34 18 35 36 20 22 23 24 37 25 38 26 39 26 40 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 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 38 39 40 2.866 3.9538 3.675 4.6349 5.4439 5.1349 2.057 2.366 4.6349 5.5009 3.8258 4.1349 3.5471 6.3669 5.5009 7.2329 6.3669 7.2329 2.866 2.866 3.366 3.732 2 3.732 2 2.866 4.4228 4.0243 3.2362 3.1164 3.0331 6.3669 4.964 7.7699 6.3669 7.7699 4.269 1.4631 4.269 1.4631 -6.3046 0.0432 -1.7168 3.3046 2.7168 1.7658 -1.7168 -0.7658 4.3046 4.8046 2.7168 1.7658 0.9568 4.3046 5.8046 4.8046 6.3046 5.8046 -3.3046 -2.3046 -0.7658 -3.8046 -3.8046 -4.8046 -4.8046 -5.3046 4.8872 4.197 2.9084 1.4028 0.6101 3.6846 6.1146 4.4946 6.9246 6.1146 -3.4946 -3.4946 -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 10 10 11 14 15 16 17 19 19 22 23 24 25 20 21 5 11 6 12 8 20 21 14 15 12 16 17 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BA000440000000000000000000000000162C0000030600000000000000001F400001E06080000000C0AC5DE24BC8092080448AA03357754009204047D97101AD821387ED80866B2E1B7199C310864C801C8A98798C8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1-benzyltriazol-4-yl)methylsulfanyl]-5-(4-chlorophenyl)-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-(phenylmethyl)-4-triazolyl]methylthio]-1,3,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1-benzyltriazol-4-yl)methylsulfanyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1-benzyltriazol-4-yl)methylsulfanyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-5-[[1-(phenylmethyl)-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-[(1-benzyltriazol-4-yl)methylthio]-5-(4-chlorophenyl)-1,3,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H14ClN5OS/c19-15-8-6-14(7-9-15)17-21-22-18(25-17)26-12-16-11-24(23-20-16)10-13-4-2-1-3-5-13/h1-9,11H,10,12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UXDQHYZEBDZLND-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 2021.10.14 383.0607590 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H14ClN5OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C=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)CN2C=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 2021.10.14 383.0607590 26 0 0 0 0 0 0 0 1 -1