60159452 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 9 8 7 7 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 16 12 8 9 12 10 11 13 6 15 18 7 21 10 27 28 11 29 30 31 32 33 34 14 16 17 15 35 36 37 38 19 20 39 21 23 22 40 22 41 24 42 25 43 26 44 26 45 46 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 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 45 46 9.8349 5.6103 7.2566 9.2136 4.6783 5.2619 4.6783 7.5673 7.9244 8.5458 8.903 6.2781 10.1921 5.9674 4.9889 10.5028 10.86 3.732 11.4813 11.8385 3.732 12.1491 2.866 2.866 2 2 7.5467 6.9534 7.3981 8.1557 9.0721 8.3145 8.9235 9.5168 5.988 6.5812 4.9684 4.3751 10.6674 11.6739 12.2525 12.7558 2.866 2.866 1.4631 1.4631 3.2158 1.4404 0.9024 1.3148 -1.4111 -2.2158 -3.0206 1.8529 0.1581 2.0591 0.3643 0.6961 1.521 -0.2544 -0.4606 2.4715 0.7767 -1.7158 2.6778 0.9829 -2.7158 1.9335 -1.2158 -3.2158 -1.7158 -2.7158 2.4726 1.9402 -0.1696 -0.4172 2.3867 2.6344 -0.2554 0.2769 -0.874 -0.3417 0.1591 -0.3732 0.1874 3.2671 0.5215 2.0613 -0.5958 -3.8358 -1.4058 -3.0258 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 13 13 16 17 18 18 19 20 21 23 24 25 6 18 7 21 16 17 19 20 21 23 22 22 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1000000000000000000000000000001600000003C608000000000005801F400001F00080000000808C1960C30C0B3080000AA012572540082040421920018D8213874980860AAC0D191942008608600C8C8071000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-benzotriazolyl)-1-[4-(2-fluorophenyl)-1-piperazinyl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazino]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20FN5O/c20-15-5-1-3-7-17(15)23-11-13-24(14-12-23)19(26)9-10-25-18-8-4-2-6-16(18)21-22-25/h1-8H,9-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KGAMJSQNLXEWRL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.16518844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20FN5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2F)C(=O)CCN3C4=CC=CC=C4N=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2F)C(=O)CCN3C4=CC=CC=C4N=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.16518844 26 0 0 0 0 0 0 0 1 -1