1305832 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 9 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 8 9 10 11 11 11 12 13 13 14 14 16 16 17 17 18 18 18 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 15 18 35 24 12 14 15 8 9 13 7 12 15 19 10 19 24 27 45 13 36 37 16 17 20 38 21 39 24 40 41 23 22 42 22 43 44 25 26 28 46 29 47 30 31 32 48 32 49 33 50 34 51 52 35 53 35 54 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 4.5981 2.866 4.5981 5.4071 5.2791 4.0981 3.7891 5.7791 4.301 4.1964 2.866 5.0981 5.6859 6.3582 4.5981 6.5661 7.1013 3.732 5.11 7.5171 8.0524 8.2603 5.3179 3.732 6.269 4.5748 2.866 6.4769 4.7827 2 3.732 5.7337 2 3.732 2.866 6.1166 6.1999 6.1053 6.9724 3.52 3.1215 7.646 8.5131 8.8499 2.3291 6.7297 3.9851 7.0665 4.3219 1.4631 4.269 5.8626 1.4631 4.269 -1.4025 -7.4025 -3.4025 0.1853 2.8589 1.1363 0.1853 3.7249 3.0668 4.0613 -3.4025 1.1363 1.9454 -0.1237 -0.4025 -1.1019 0.5454 -1.9025 4.4681 -1.4109 0.2364 -0.7418 5.4462 -2.9025 5.7552 6.1153 -4.4025 6.7334 7.0935 -4.9025 -4.9025 7.4025 -5.9025 -5.9025 -6.4025 1.4994 2.292 -1.5168 1.1518 -1.3199 -2.0102 -2.0174 0.6512 -0.9334 -3.0925 5.3404 5.9238 6.925 7.5084 -4.5925 -4.5925 8.009 -6.2125 -6.2125 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 9 10 14 14 16 17 20 21 23 23 25 26 27 27 28 29 30 31 33 34 12 15 8 9 7 12 15 19 10 19 16 17 20 21 22 22 25 26 28 29 30 31 32 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 672 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BE100400000000000000000000000000162C000003060C000000000000001F400001F04180000000C08C5DB0CB1D087CC1008AA022772740092D02B6182B01D88203064988868A2C09991942008609C02C8C8271080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyl-2-tetrazolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyl-1,2,3,4-tetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorophenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H19FN8OS/c25-18-11-13-19(14-12-18)26-22(34)16-35-24-29-27-21(33(24)20-9-5-2-6-10-20)15-32-30-23(28-31-32)17-7-3-1-4-8-17/h1-14H,15-16H2,(H,26,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IXRCZXGTPRWZAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.13865659 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H19FN8OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NN(N=N2)CC3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NN(N=N2)CC3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.13865659 35 0 0 0 0 0 0 0 1 -1