3922884 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 9 8 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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 22 23 23 24 21 12 6 8 12 8 9 27 8 11 11 22 24 10 25 26 15 16 14 13 17 28 29 20 22 18 30 19 31 32 33 34 21 35 21 36 23 37 38 24 39 40 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 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 4.5883 3.4863 4.6453 5.4543 6.2633 4.9543 8.1244 5.4543 4.5883 4.5883 5.9543 3.6942 2.9511 6.5421 5.4543 3.7222 2 5.4543 3.7222 6.1353 4.5883 7.5366 6.7231 7.7176 4.3762 3.9777 5.9912 3.4396 2.66 5.9912 3.1853 1.8084 1.4103 2.1916 5.9912 3.1853 5.5187 7.7888 6.4709 8.0821 -4.7852 0.0154 1.3026 -0.2852 1.3026 2.2536 3.7671 0.7148 -0.7852 -1.7852 2.2536 0.9936 1.6627 3.0626 -2.2852 -2.2852 1.3537 -3.2852 -3.2852 3.9762 -3.7852 2.9581 4.7852 4.6807 -0.2026 -0.8929 -0.5952 2.0444 2.2101 -1.9752 -1.9752 1.9433 1.1621 0.764 -3.5952 -3.5952 4.041 2.3917 5.3516 5.1823 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 7 10 10 14 14 15 16 18 19 20 23 6 8 8 11 11 22 24 15 16 20 22 18 19 21 21 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 416 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1000000000000000000000000000001600000003C400000000000000001F000001F00180000000C00C19B0C3F9096C81000AA023377740092802B3102A01FD8A13864988828E2C0D991842008788902C8C8071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[(4-fluorophenyl)methylamino]-3-(3-pyridyl)-1,2,4-triazol-1-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[(4-fluorophenyl)methylamino]-3-(3-pyridinyl)-1,2,4-triazol-1-yl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-[(4-fluorobenzyl)amino]-3-(3-pyridyl)-1,2,4-triazol-1-yl]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16FN5O/c1-2-15(24)23-17(20-10-12-5-7-14(18)8-6-12)21-16(22-23)13-4-3-9-19-11-13/h3-9,11H,2,10H2,1H3,(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HWYXHDNBDAGMIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13388831 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16FN5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1C(=NC(=N1)C2=CN=CC=C2)NCC3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1C(=NC(=N1)C2=CN=CC=C2)NCC3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13388831 24 0 0 0 0 0 0 0 1 -1