16297767 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 9 9 9 8 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 16 11 12 15 13 14 16 15 23 10 24 10 25 42 13 28 29 14 30 31 32 33 34 35 18 17 19 20 21 36 24 37 26 38 22 39 23 27 40 25 26 41 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 41 42 3.366 2 2.366 8.9282 6.3301 8.0622 4.5981 12.4725 12.4725 13.0561 6.3301 7.1962 7.1962 8.0622 5.4641 8.9282 9.7942 5.4641 10.6603 9.7942 4.5981 3.732 3.732 11.5263 11.5263 10.6603 2.866 6.1181 5.7196 6.7976 7.5947 7.5947 6.7976 8.2742 8.6728 6.001 10.6603 9.2573 4.5981 3.1951 10.6603 13.6761 -2.683 -2.317 -0.951 2.683 0.183 1.183 0.183 1.4877 -0.1217 0.683 1.183 -0.317 1.683 0.183 -0.317 1.683 1.183 -1.317 1.683 0.183 -1.817 -1.317 -0.317 1.183 0.183 -0.317 -1.817 1.7656 1.0754 -0.7919 -0.7919 2.158 2.158 -0.3996 0.2907 -1.627 2.303 -0.127 -2.437 -0.007 -0.937 0.683 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 15 17 17 18 19 20 21 22 24 25 15 23 10 24 10 25 18 19 20 21 24 26 22 23 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 539 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BA1800000000000000000000000000001600000003C588000000000005801FC00001F00180000000C08C19E143DF0B30A1000AA033777740082842D35122019F8213874D88860F2C09D91942108688602C8C9A71C89009E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2<I>H</I>-benzotriazol-5-yl-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)-2-pyridyl]piperazino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15F3N6O/c18-17(19,20)12-2-4-15(21-10-12)25-5-7-26(8-6-25)16(27)11-1-3-13-14(9-11)23-24-22-13/h1-4,9-10H,5-8H2,(H,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CBQJUBCYRMTSQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.12594361 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15F3N6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C(=O)C3=CC4=NNN=C4C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C(=O)C3=CC4=NNN=C4C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.12594361 27 0 0 0 0 0 0 0 1 -1