69057465 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 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 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 5 11 6 7 10 8 9 26 10 11 10 8 18 19 9 20 21 22 23 24 25 12 13 14 15 27 16 28 17 29 17 30 31 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 2.366 2.866 2.866 3.675 2.057 2 3.732 2 3.732 2.866 3.366 3.9538 4.9483 3.5471 5.5361 4.1349 5.1294 1.3894 1.788 3.9441 4.3426 1.788 1.3894 4.3426 3.9441 2.866 5.2005 2.9305 6.1527 3.8827 5.4938 -1.3136 1.2252 3.2252 -0.3626 -0.3626 1.7252 1.7252 2.7252 2.7252 0.2252 -1.3136 -2.1226 -2.0181 -3.0362 -2.8271 -3.8452 -3.7407 1.8329 1.1426 1.1426 1.8329 3.3078 2.6176 2.6176 3.3078 3.8452 -1.4517 -3.101 -2.7623 -4.4116 -4.2423 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 12 12 13 14 15 16 5 11 10 11 10 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 239 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07380004000000000000000000000000001600000003C400000000000000001C000001C04104000000C00C15A04311087C81000A4022062240082D0092000A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-(1-piperazinyl)-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-phenyl-3-piperazino-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(15-17-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VRBXILFHSPMYPH-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 2021.10.14 246.09391764 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14N4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=NSC(=N2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=NSC(=N2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.09391764 17 0 0 0 0 0 0 0 1 -1