51233630 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 16 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 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 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 18 20 13 8 9 12 10 11 13 6 14 17 7 19 10 25 26 11 27 28 29 30 31 32 15 33 34 14 35 36 16 18 20 37 19 21 38 22 39 23 40 24 41 24 42 43 1 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 1 1 1 1 1 2 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 9.5912 6.6353 6.8994 6.2781 4.6783 5.2619 4.6783 5.9209 7.5673 5.6103 7.2566 7.2101 5.9674 4.9889 8.1886 8.9306 3.732 8.5969 3.732 9.7975 2.866 2.866 2 2 5.9004 5.3071 8.1142 7.9498 5.0633 5.2277 7.2772 7.8704 7.1895 6.5963 4.9684 4.3751 8.8647 8.2878 10.3634 2.866 2.866 1.4631 1.4631 3.8351 -1.7241 1.8717 -0.0293 -2.1366 -2.9413 -3.746 1.6655 1.1274 0.715 0.1769 2.8222 -0.9798 -1.186 3.0285 2.358 -2.4413 3.9413 -3.4413 2.8566 -1.9413 -3.9413 -2.4413 -3.4413 2.2852 1.7529 0.8354 1.6153 1.007 0.2271 -0.4428 0.0896 3.4419 2.9096 -0.5664 -1.0987 1.7416 4.4788 2.6034 -1.3213 -4.5613 -2.1313 -3.7513 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 15 15 16 17 17 19 21 22 23 18 20 6 17 7 19 16 18 20 19 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 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 00000371E07BA0004000000000000000000000000001624000003C400000000000005801FC00001E04080000000C08C5DE04B0C1B3080008AE0325725400830484219A1058D838B874980860A2E091B1942008608600E8C8071000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[4-(3-thienylmethyl)piperazin-1-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-benzotriazolyl)-1-[4-(3-thiophenylmethyl)-1-piperazinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzotriazol-1-yl)-1-[4-(3-thenyl)piperazino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N5OS/c23-17(12-22-16-4-2-1-3-15(16)18-19-22)21-8-6-20(7-9-21)11-14-5-10-24-13-14/h1-5,10,13H,6-9,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SZDDONJRRRYLJK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.13103142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.13103142 24 0 0 0 0 0 0 0 1 -1