56642945 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 33 34 35 36 37 17 7 7 7 7 7 6 6 6 6 6 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 2 3 3 3 4 5 5 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 8 10 4 11 26 9 6 10 17 10 12 13 9 17 14 15 16 18 24 19 25 27 28 29 21 30 22 31 32 20 33 20 34 35 23 36 23 37 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 4 -1 3 9 14 8 2 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 33 34 35 36 37 2 8.0622 5.4641 5.4641 8.9282 8.0622 9.7942 7.1962 6.3301 8.9282 4.5981 9.7942 10.6603 6.3301 4.5981 3.732 7.1962 10.6603 11.5263 11.5263 3.732 2.866 2.866 9.2573 10.6603 6.001 6.9501 6.3301 5.7101 5.135 3.732 6.6592 10.6603 12.0632 12.0632 3.732 2.3291 -2.5 1 -0.5 0.5 -0.5 -1 1 0.5 1 0.5 -1 2 0.5 2 -2 -0.5 -0.5 2.5 1 2 -2.5 -1 -2 2.31 -0.12 -0.81 2 2.62 2 -2.31 0.12 -0.81 3.12 0.69 2.31 -3.12 -0.69 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 7 7 8 11 11 12 13 15 16 18 19 21 22 8 10 6 10 17 12 13 17 15 16 18 19 21 22 20 20 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371C07B80000400000000000000000000000000000000003C608000000000000001D000001C02180000000C0AC11F243FD0966A1000A2033667640092842F2197A01D98203076988868A2819B9194A00860980288C8271080000E00004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylideneamino]aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylideneamino]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-<I>N</I>-[(<I>Z</I>)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylideneamino]aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylideneamino]aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylideneamino]aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chlorophenyl)-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)ethylideneamino]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14ClN5/c1-12(21-22-15-9-7-14(18)8-10-15)16-11-19-23-17(20-16)13-5-3-2-4-6-13/h2-11,22H,1H3/b21-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FQQIOGMAYPQNSK-MTJSOVHGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.0937732 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14ClN5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=NNC1=CC=C(C=C1)Cl)C2=CN=NC(=N2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=N/NC1=CC=C(C=C1)Cl)/C2=CN=NC(=N2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.0937732 23 0 0 0 1 1 0 0 1 -1