6404643 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 7 7 7 7 7 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 1 2 2 3 3 4 5 5 6 6 7 7 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 8 17 23 8 9 4 6 9 12 20 7 8 10 11 12 13 21 14 22 16 15 24 15 25 26 18 27 28 29 30 19 31 20 32 33 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 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 23 24 25 26 27 28 29 30 31 32 33 3.732 5.4641 5.4641 6.3301 7.1962 4.5981 3.732 4.5981 6.3301 3.732 2.866 7.1962 2.866 2 2 8.0622 3.732 8.9282 8.9282 8.0622 4.269 2.866 3.1951 2.866 1.4631 1.4631 8.0622 4.352 3.732 3.112 9.4651 9.4651 8.0622 1 1 -1 -0.5 2 -0.5 -1 0.5 0.5 -2 -0.5 1 -2.5 -1 -2 0.5 2 1 2 2.5 -2.31 0.12 0.69 -3.12 -0.69 -2.31 -0.12 2 2.62 2 0.69 2.31 3.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 5 5 6 7 7 10 11 12 13 14 16 18 19 8 9 4 6 9 12 20 8 10 11 13 14 16 15 15 18 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07380000000000000000000000000000000000000003C588000000000000001F000001C00180000000C08C11F043FB096C81000A2033667640092842F3112A01DD8A03874988868E2C0999194A008688802C8C8271080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-6-phenyl-3-(2-pyridyl)-1,2,4-triazin-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-[6-phenyl-3-(2-pyridyl)-1,2,4-triazin-5-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H13N5/c1-16-15-13(11-7-3-2-4-8-11)19-20-14(18-15)12-9-5-6-10-17-12/h2-10H,1H3,(H,16,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XOPKXVAUECUSFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.11709544 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H13N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=C(N=NC(=N1)C2=CC=CC=N2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=C(N=NC(=N1)C2=CC=CC=N2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.11709544 20 0 0 0 0 0 0 0 1 -1