65276856 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 9 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 4 4 4 5 5 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 14 15 15 16 16 17 17 6 13 14 18 9 13 28 8 13 8 8 10 11 19 12 20 21 22 23 24 25 26 27 14 15 16 17 29 18 30 18 31 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 5.4071 2 3.732 4.5981 3.7891 5.0981 3.5103 4.0981 3.732 3.917 2.5158 3.732 4.5981 2.866 4.5981 2.866 4.5981 3.732 3.2581 3.52 3.1215 4.4834 4.1692 3.3506 2.451 1.8992 2.5806 5.135 5.135 2.3291 5.135 1.7071 -1.3807 -4.3807 0.1193 1.7071 2.6581 3.4672 2.6581 -0.3807 4.3807 3.3626 -1.3807 1.1193 -1.8807 -1.8807 -2.8807 -2.8807 -3.3807 2.9008 0.2019 -0.4884 4.1285 4.9471 4.6329 3.9792 3.2978 2.746 -0.1907 -1.5707 -3.1907 -3.1907 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 12 12 14 15 16 17 6 13 8 13 8 14 15 16 17 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 268 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073018040000000000000000000000000016000000030000000000000000001C000001D04104000000D00C11B0C331086C81000A4022262240082D0092000A90988803804888828228099118420086880020888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2,4-difluorophenyl)methyl]-3-isopropyl-1,2,4-thiadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2,4-difluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2,4-difluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2,4-difluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2,4-bis(fluoranyl)phenyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,4-difluorobenzyl)-(3-isopropyl-1,2,4-thiadiazol-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H13F2N3S/c1-7(2)11-16-12(18-17-11)15-6-8-3-4-9(13)5-10(8)14/h3-5,7H,6H2,1-2H3,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UKXINSWVGOCLEF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.07982493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H13F2N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NSC(=N1)NCC2=C(C=C(C=C2)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NSC(=N1)NCC2=C(C=C(C=C2)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.07982493 18 0 0 0 0 0 0 0 1 -1