68776170 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 8 8 8 9 9 10 10 10 12 13 13 14 14 15 15 16 16 17 17 18 5 11 6 8 11 7 9 26 11 12 12 7 10 19 20 21 9 22 23 24 25 27 28 29 13 14 15 16 30 17 31 18 32 18 33 34 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 2 7 10 19 3 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 2.923 3.732 3.732 4.5411 3.232 2.866 2.866 4.5981 4.5981 2 3.732 4.232 4.8198 5.8144 4.4131 6.4021 5.0009 5.9954 2.866 2.654 2.2554 4.8101 5.2087 5.2087 4.8101 3.732 1.69 1.4631 2.31 6.0665 3.7965 7.0188 4.7487 6.3598 -0.3626 1.2252 3.2252 -0.3626 -1.3136 1.7252 2.7252 1.7252 2.7252 1.2252 0.2252 -1.3136 -2.1226 -2.0181 -3.0362 -2.8271 -3.8452 -3.7407 1.1052 3.3078 2.6176 1.1426 1.8329 2.6176 3.3078 3.8452 1.7622 0.9152 0.6883 -1.4517 -3.101 -2.7623 -4.4116 -4.2423 8 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 6 13 13 14 15 16 17 5 11 11 12 12 10 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 2021.05.07 270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07380004000000000000000000000000001600000003C400000000000000001C000001C04104000000C28C11B04331087C81000A4022262240082D0092000A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methyl-1-piperazinyl)-3-phenyl-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-methylpiperazino)-3-phenyl-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16N4S/c1-10-9-14-7-8-17(10)13-15-12(16-18-13)11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IOIUPSYOMQPWSR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.10956770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CNCCN1C2=NC(=NS2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CNCCN1C2=NC(=NS2)C3=CC=CC=C3 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 2021.05.07 260.10956770 18 1 0 1 0 0 0 0 1 -1