6926661 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 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 2 1 1 1 2 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 10 6 7 18 19 8 9 10 10 11 11 8 20 21 9 22 23 24 25 26 27 12 13 14 15 28 16 29 17 30 17 31 32 1 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 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 2.057 2.866 2.866 3.675 2.366 3.732 2 3.732 2 2.866 3.366 3.9538 3.5471 4.9483 4.1349 5.5361 5.1294 3.176 2.556 4.3426 3.9441 1.788 1.3894 3.9441 4.3426 1.3894 1.788 2.9305 5.2005 3.8827 6.1527 5.4938 -0.321 3.2667 1.2667 -0.321 -1.2721 2.7667 2.7667 1.7667 1.7667 0.2667 -1.2721 -2.0811 -2.9947 -1.9766 -3.8037 -2.7856 -3.6992 3.8037 3.8037 2.6591 3.3494 3.3494 2.6591 1.1841 1.8744 1.8744 1.1841 -3.0595 -1.4102 -4.3701 -2.7208 -4.2007 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 12 12 13 14 15 16 5 10 10 11 11 13 14 15 16 17 17 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 239 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371C07380004000000000000000000000000001600000003C400000000000000001C000001C04104000000C00C11B04311087C81000A4022262240082D0092000A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-(1-piperazin-4-iumyl)-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-5-piperazin-4-ium-1-yl-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMFMHSLRNJBGKO-UHFFFAOYSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.10174267 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H15N4S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC[NH2+]1)C2=NC(=NS2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC[NH2+]1)C2=NC(=NS2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.10174267 17 0 0 0 0 0 0 0 1 -1