57712258 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 16 7 7 7 7 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 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 15 16 17 18 18 18 5 10 6 7 10 8 9 27 10 11 11 8 19 20 9 21 22 23 24 25 26 12 13 14 16 28 17 29 16 17 18 30 31 32 33 34 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 32 33 34 2.057 2.866 2.866 3.675 2.366 2 3.732 2 3.732 2.866 3.366 3.9538 3.5471 4.9483 5.1294 4.1349 5.5361 5.7172 1.3894 1.788 3.9441 4.3426 1.788 1.3894 4.3426 3.9441 2.866 2.9305 5.2005 3.8827 6.1527 5.2156 6.0816 6.2188 -0.0103 1.5774 3.5774 -0.0103 -0.9614 2.0774 2.0774 3.0774 3.0774 0.5775 -0.9614 -1.7704 -2.684 -1.6659 -3.3884 -3.493 -2.4749 -4.1974 2.1851 1.4948 1.4948 2.1851 3.6601 2.9698 2.9698 3.6601 4.1974 -2.7488 -1.0995 -4.0594 -2.4101 -4.5619 -4.699 -3.833 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 12 12 13 14 15 15 5 10 10 11 11 13 14 16 17 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 262 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 00000371E07380004000000000000000000000000001600000003C400000000000000001C000001C04104000000C00C11B04331087C81000A4022262240082D0092000A80988A02804988868A28099119420086890028888071080000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-piperazin-1-yl-3-(p-tolyl)-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methylphenyl)-5-(1-piperazinyl)-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-methylphenyl)-5-piperazin-1-yl-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-piperazino-3-(p-tolyl)-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N4S/c1-10-2-4-11(5-3-10)12-15-13(18-16-12)17-8-6-14-7-9-17/h2-5,14H,6-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YSWNXLSPRXZHPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.10956770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NSC(=N2)N3CCNCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NSC(=N2)N3CCNCC3 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 2021.10.14 260.10956770 18 0 0 0 0 0 0 0 1 -1