68775720 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 16 9 7 7 7 7 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 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 15 15 16 16 17 17 18 6 11 14 7 8 11 9 10 27 11 12 12 9 19 20 10 21 22 23 24 25 26 13 14 15 16 17 28 18 29 18 30 31 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 3.232 2 4.8198 5.9954 4.5411 2.923 4.4131 5.8144 5.0009 6.4021 4.232 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 3.9824 3.8991 5.6435 6.3716 5.1718 4.4436 6.8328 6.9162 6.3598 5.135 2.3291 5.135 3.732 0.8051 -1.7337 1.6141 3.2322 -0.146 -0.146 2.5277 1.5096 3.3367 2.3186 0.8051 -0.7337 -1.7337 -2.2337 -2.2337 -3.2337 -3.2337 -3.7337 2.9736 2.181 0.9136 1.2378 3.9327 3.6085 1.8726 2.6653 3.7337 -1.9237 -3.5437 -3.5437 -4.3537 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 13 13 14 15 16 17 6 11 11 12 12 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07381004000000000000000000000000001600000003C400000000000000001C000001D04104000000C00C11B0C311087C81000A4022262240082D0092000A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-fluorophenyl)-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-fluorophenyl)-5-(1-piperazinyl)-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-fluorophenyl)-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-fluorophenyl)-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-fluorophenyl)-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-fluorophenyl)-5-piperazino-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H13FN4S/c13-10-4-2-1-3-9(10)11-15-12(18-16-11)17-7-5-14-6-8-17/h1-4,14H,5-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LXVLSLQAGSMZGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.08449577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H13FN4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1)C2=NC(=NS2)C3=CC=CC=C3F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1)C2=NC(=NS2)C3=CC=CC=C3F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.08449577 18 0 0 0 0 0 0 0 1 -1