69895287 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 45 46 47 48 49 50 51 52 53 54 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 7 8 8 8 9 9 10 10 11 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 30 31 31 33 32 6 9 16 8 14 35 12 14 6 11 14 24 10 13 34 11 12 17 18 15 19 36 37 38 20 21 22 23 25 39 26 40 24 41 28 42 29 43 30 44 31 45 46 27 47 27 48 49 32 50 32 51 33 52 33 53 54 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 8 3 13 10 34 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7.1485 3.3669 7.7445 6.0125 3.1978 2.6978 6.8785 8.6106 4.2804 9.4766 4.1759 5.1464 8.6106 6.8785 4.919 3.159 9.4766 10.3426 5.1464 4.7111 5.8701 3.9021 2.2079 6.0125 10.3426 11.2086 11.2086 5.4543 6.6132 3.6942 2 6.4053 2.7431 8.6106 7.7445 9.2305 8.6106 7.9906 8.9396 10.3426 4.6095 4.1215 5.999 4.4918 1.7472 6.0125 10.3426 11.7456 11.7456 5.3254 7.2029 4.155 1.4103 2.6142 -3.5061 0.5717 0.1649 0.1649 -1.0375 -0.1715 1.6649 0.6649 0.1649 0.1649 -0.8296 0.6649 1.6649 0.6649 -1.4987 1.5498 -0.8351 0.6649 1.6649 -2.4769 -1.1897 2.219 1.8588 2.1649 -1.3351 0.1649 -0.8351 -3.146 -1.8588 3.1971 2.837 -2.837 3.5061 0.0449 -0.4551 1.6649 2.2849 1.6649 -1.1451 1.2849 1.9749 -2.6685 -0.5833 2.0274 1.444 2.7849 -1.9551 0.4749 -1.1451 -3.7524 -1.6672 3.612 3.0286 4.1126 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 7 7 8 9 10 10 12 15 15 16 16 17 18 19 20 21 22 23 25 26 28 29 30 31 6 9 12 14 6 11 14 24 3 11 17 18 19 20 21 22 23 25 26 24 28 29 30 31 27 27 32 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 587 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81000000000000000000000000000001600000003C60C100000000000001F400001D00180000000C28C11E0C3FD096C81000A2033467640082842D3112A019D8A03874988868E2C0D9D1942408689002C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-(4-fluorophenyl)-3-phenyl-triazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-(4-fluorophenyl)-3-phenyl-4-triazolyl]-N-[(1S)-1-phenylethyl]-2-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-<I>N</I>-[(1<I>S</I>)-1-phenylethyl]pyrimidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-(4-fluorophenyl)-3-phenyl-1,2,3-triazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[5-(4-fluorophenyl)-3-phenyl-triazol-4-yl]pyrimidin-2-yl]-[(1S)-1-phenylethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H21FN6/c1-18(19-8-4-2-5-9-19)29-26-28-17-16-23(30-26)25-24(20-12-14-21(27)15-13-20)31-32-33(25)22-10-6-3-7-11-22/h2-18H,1H3,(H,28,29,30)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QVHDSJRYMHOWOV-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.18117286 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H21FN6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3C4=CC=CC=C4)C5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3C4=CC=CC=C4)C5=CC=C(C=C5)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 2021.10.14 436.18117286 33 1 1 0 0 0 0 0 1 -1