65276909 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 16 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 10 10 10 10 11 12 12 14 14 15 15 16 16 16 6 9 11 17 7 9 20 9 13 13 8 18 19 11 12 13 16 21 22 14 15 23 17 24 17 25 26 27 28 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 5.4071 2 3.732 4.5981 3.7891 5.0981 3.732 3.732 4.5981 3.5103 2.866 4.5981 4.0981 2.866 4.5981 3.917 3.732 3.52 3.1215 5.135 2.9963 3.0796 5.135 2.3291 5.135 4.4834 4.1692 3.3506 1.7071 -1.3807 -4.3807 0.1193 1.7071 2.6581 -0.3807 -1.3807 1.1193 3.4672 -1.8807 -1.8807 2.6581 -2.8807 -2.8807 4.3807 -3.3807 0.2019 -0.4884 -0.1907 3.8139 3.0212 -1.5707 -3.1907 -3.1907 4.1285 4.9471 4.6329 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 8 8 11 12 14 15 6 9 9 13 13 11 12 14 15 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 245 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 00000371C073018040000000000000000000000000016000000030000000000000000001C000001D04104000000C00C11B0C331086C81000A4022262240082D0092000A90988803804888828228099118420086880020888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2,4-difluorophenyl)methyl]-3-ethyl-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-ethyl-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-ethyl-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-ethyl-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-ethyl-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-ethyl-1,2,4-thiadiazol-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H11F2N3S/c1-2-10-15-11(17-16-10)14-6-7-3-4-8(12)5-9(7)13/h3-5H,2,6H2,1H3,(H,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHIBEVLLIOEOHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.06417486 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H11F2N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NSC(=N1)NCC2=C(C=C(C=C2)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=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 2021.05.07 255.06417486 17 0 0 0 0 0 0 0 1 -1