6404645 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 7 7 7 7 7 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 1 1 1 2 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 6 10 11 6 9 4 7 9 14 21 7 8 12 13 14 22 23 24 25 26 27 15 28 16 29 18 17 30 17 31 32 19 33 20 34 21 35 36 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 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 34 35 36 3.732 5.4641 5.4641 6.3301 7.1962 4.5981 4.5981 3.732 6.3301 3.732 2.866 2.866 3.732 7.1962 2 2.866 2 8.0622 8.9282 8.9282 8.0622 4.352 3.732 3.112 2.556 2.3291 3.176 2.866 4.269 1.4631 2.866 1.4631 8.0622 9.4651 9.4651 8.0622 1 1 -1 -0.5 2 0.5 -0.5 -1 0.5 2 0.5 -0.5 -2 1 -1 -2.5 -2 0.5 1 2 2.5 2 2.62 2 1.0369 0.19 -0.0369 0.12 -2.31 -0.69 -3.12 -2.31 -0.12 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 8 8 12 13 14 15 16 18 19 20 6 9 4 7 9 14 21 7 12 13 15 16 18 17 17 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 316 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 0 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 00000371C07B80000000000000000000000000000000000000003C588000000000000001F000001C00080000000C08C11F043FB097081000A2033667640092842F3112A01DD8203874988868E2C0999194A008688802C8C8271080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-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,N-dimethyl-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>,<I>N</I>-dimethyl-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,N-dimethyl-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,N-dimethyl-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 dimethyl-[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/C16H15N5/c1-21(2)16-14(12-8-4-3-5-9-12)19-20-15(18-16)13-10-6-7-11-17-13/h3-11H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HAFZKOVMNKGNKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.13274550 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=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 CN(C)C1=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 54.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.13274550 21 0 0 0 0 0 0 0 1 -1