57400903 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 16 9 8 8 7 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 1 1 2 5 5 5 6 7 7 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 3 4 9 17 22 6 10 15 8 8 15 11 12 13 14 13 23 14 24 25 26 16 18 19 27 28 29 20 30 21 31 22 32 22 33 2 2 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 3 7.6132 2 4 3 2.191 3.5 2.5 3 3 2.134 3.866 2.134 3.866 3.809 4.7601 3 4.968 5.5032 5.919 6.4543 6.6622 1.597 4.403 1.597 4.403 2.38 3 3.62 4.5072 5.3743 6.048 6.915 -2.2694 1.0823 -2.2694 -2.2694 1.7306 2.3184 3.2694 3.2694 -1.2694 0.7306 -0.7694 -0.7694 0.2306 0.2306 2.3184 2.0094 -3.2694 1.0312 2.6785 0.7222 2.3695 1.3913 -1.0794 -1.0794 0.5406 0.5406 -3.2694 -3.8894 -3.2694 0.6163 3.2849 0.1157 2.7843 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 9 9 10 10 11 12 16 16 18 19 20 21 6 15 8 8 15 11 12 13 14 13 14 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 468 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B10040000000000000000000000000016000000030600000000000000001D000001D04080000000C08815B08B3D18608000AA20226626470C20423210A901D88382064988820A2E09991842008608002C8C8271080000E00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)tetrazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)tetrazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)tetrazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)tetrazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-1,2,3,4-tetrazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-fluorophenyl)-1-(4-mesylphenyl)tetrazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11FN4O2S/c1-22(20,21)13-8-6-12(7-9-13)19-14(16-17-18-19)10-2-4-11(15)5-3-10/h2-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IMMTZWSVDJMOQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.05867494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11FN4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)C1=CC=C(C=C1)N2C(=NN=N2)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)C1=CC=C(C=C1)N2C(=NN=N2)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.05867494 22 0 0 0 0 0 0 0 1 -1