60159450 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 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 6 1 1 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 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 12 7 8 11 9 10 12 5 15 20 6 22 9 27 28 10 29 30 31 32 33 34 14 16 13 15 35 36 17 18 37 38 19 39 21 40 41 42 43 21 44 22 23 45 24 25 46 26 47 26 48 49 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 47 48 49 5.6103 9.2136 7.2566 4.6783 5.2619 4.6783 8.903 8.5458 7.9244 7.5673 10.1921 6.2781 5.9674 10.86 4.9889 10.5028 11.8385 10.5493 11.4813 3.732 12.1491 3.732 2.866 2.866 2 2 8.9235 9.5168 9.0721 8.3145 7.3981 8.1557 7.5467 6.9534 5.988 6.5812 4.9684 4.3751 10.0887 12.2525 9.96 10.3567 11.1386 11.6739 12.7558 2.866 2.866 1.4631 1.4631 1.7095 1.5838 1.1714 -1.1421 -1.9468 -2.7515 0.6333 2.3282 0.4271 2.1219 1.7901 0.9652 0.0147 1.0458 -0.1916 2.7406 1.252 0.0952 2.9468 -1.4468 2.2025 -2.4468 -0.9468 -2.9468 -1.4468 -2.4468 0.0137 0.546 2.6558 2.9034 0.0995 -0.1481 2.7416 2.2093 -0.605 -0.0727 0.4281 -0.1042 3.202 0.7905 0.2879 -0.4941 -0.0974 3.5361 2.3304 -0.3268 -3.5668 -1.1368 -2.7568 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 11 11 14 16 17 19 20 20 22 23 24 25 5 20 6 22 14 16 17 19 21 21 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07BA0000000000000000000000000000001600000003C608000000000005801F400001E00080000000C08C19E0432C0B3080000AA032572540082040421920018D8213874980860AAC0D191942008608600C8C8071080000E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzotriazol-1-yl)-1-[4-(o-tolyl)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-methylphenyl)-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-methylphenyl)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-methylphenyl)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-methylphenyl)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-(o-tolyl)piperazino]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N5O/c1-16-6-2-4-8-18(16)23-12-14-24(15-13-23)20(26)10-11-25-19-9-5-3-7-17(19)21-22-25/h2-9H,10-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IUWZVANODYNBJF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.19026037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1N2CCN(CC2)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 2021.05.07 349.19026037 26 0 0 0 0 0 0 0 1 -1