65276857 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 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 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 14 15 15 16 16 17 17 5 11 14 18 10 11 10 11 12 26 8 9 10 19 9 20 21 22 23 13 24 25 14 15 16 17 27 18 28 18 29 1 1 1 1 1 2 2 1 1 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 3.7891 2 3.732 5.4071 4.0981 4.5981 5.6859 6.5994 5.7904 5.0981 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 6.076 6.9461 7.0454 6.0622 5.1944 3.52 3.1215 5.135 5.135 2.3291 5.135 1.6666 -1.4212 -4.4212 1.6666 2.6176 0.0788 3.4267 3.8334 4.4212 2.6176 1.0788 -0.4212 -1.4212 -1.9212 -1.9212 -2.9212 -2.9212 -3.4212 2.9448 3.3194 4.2641 4.9784 4.5921 0.1614 -0.5289 -0.2312 -1.6112 -3.2312 -3.2312 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 13 13 14 15 16 17 5 11 10 11 10 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 2021.05.07 291 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 00000371C073018040000000000000000000180000016000000030000000000000000001C000001D04104000000D00C11B0C311086C81000A4022262240082D0092000A90988803804888828228099118420086880020888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-<I>N</I>-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-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-cyclopropyl-1,2,4-thiadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-cyclopropyl-1,2,4-thiadiazol-5-yl)-(2,4-difluorobenzyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H11F2N3S/c13-9-4-3-8(10(14)5-9)6-15-12-16-11(17-18-12)7-1-2-7/h3-5,7H,1-2,6H2,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PAMJFUKWLLJSCX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.06417486 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H11F2N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C2=NSC(=N2)NCC3=C(C=C(C=C3)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C2=NSC(=N2)NCC3=C(C=C(C=C3)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 2021.05.07 267.06417486 18 0 0 0 0 0 0 0 1 -1