70901818 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 38 39 40 41 42 43 44 9 9 9 7 7 7 7 7 7 6 6 6 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 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 10 11 11 11 12 12 13 14 15 16 16 18 18 19 19 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 20 20 20 8 15 16 11 17 33 13 17 8 14 17 26 12 13 18 14 30 31 19 20 21 15 32 24 25 22 34 23 35 26 36 23 37 38 27 39 28 40 41 29 42 29 43 44 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 37 38 39 40 41 42 43 44 5.2567 4.8907 6.2567 3.808 5.7567 6.6227 3.9771 3.308 7.4888 7.4888 5.7567 6.6227 7.4888 4.8907 4.7861 3.4013 6.6227 8.3548 6.6227 5.7567 8.3548 8.3548 7.4888 2.4067 3.989 8.3548 2 3.5823 2.5878 6.3673 5.9688 5.2469 5.2198 8.8917 6.0858 8.8917 8.8917 7.4888 2.0423 4.6056 8.8917 1.3834 3.9467 2.3356 -4.0876 -2.7215 -2.3555 2.4809 -0.2215 -1.7215 0.8717 1.6149 -0.2215 -3.2215 0.7785 -3.7215 -2.2215 1.2785 2.273 3.3944 -0.7215 -3.7215 -4.7215 -3.2215 -1.7215 -4.7215 -5.2215 3.499 4.2035 -0.7215 4.4125 5.117 5.2215 0.6708 1.3611 2.6878 -0.5315 -3.4115 -5.0315 -2.0315 -5.0315 -5.8415 2.9974 4.1386 -0.4115 4.4773 5.6186 5.7879 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 9 9 10 10 12 13 14 16 16 18 19 21 22 24 25 27 28 8 15 13 17 8 14 17 26 12 18 19 21 15 24 25 22 23 26 23 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 513 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B81800000000000000000000000000001600000003C608000000000000001F400001D00180000000C08C11E143DD096C81000A2033467640082842D3192A019D8A03874988868E2C0D9D1942408688002C8C8271080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-phenyl-4-triazolyl)methyl]-4-[2-(trifluoromethyl)phenyl]-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-phenyltriazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-phenyltriazol-4-yl)methyl-[4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H15F3N6/c21-20(22,23)17-9-5-4-8-16(17)18-10-11-24-19(26-18)25-12-14-13-29(28-27-14)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FJIIHJXYANGYRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.13102899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H15F3N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(N=N2)CNC3=NC=CC(=N3)C4=CC=CC=C4C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(N=N2)CNC3=NC=CC(=N3)C4=CC=CC=C4C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.13102899 29 0 0 0 0 0 0 0 1 -1