59366727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 3 7 6 7 6 8 21 22 6 9 10 8 14 15 11 16 12 17 13 18 13 19 20 1 1 1 2 2 1 1 1 1 2 1 1 1 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 2.366 3.675 2.057 3.5471 2.866 2.866 3.366 3.9538 2 3.732 2 3.732 2.866 4.3845 4.4678 1.4631 4.269 1.4631 4.269 2.866 3.9115 2.9305 1.1573 0.2063 0.2063 2.8799 -1.3815 -0.3815 1.1573 1.9664 -1.8815 -1.8815 -2.8815 -2.8815 -3.3815 1.5204 2.3131 -1.5715 -1.5715 -3.1915 -3.1915 -4.0015 3.3815 2.9447 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 5 5 9 10 11 12 3 7 6 7 6 9 10 11 12 13 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 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 00000371C073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C15B04311086481000A4022262240082D0092000A80988A03004988868A28099119420086080028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-phenyl-1,2,4-thiadiazol-5-yl)methylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H9N3S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDPJAEGMUACCFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.05171847 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H9N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=NSC(=N2)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=NSC(=N2)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.05171847 13 0 0 0 0 0 0 0 1 -1