857537 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 16 8 8 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 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 13 15 20 23 16 9 10 13 6 9 13 16 17 39 9 11 12 25 14 26 27 28 29 30 31 32 33 34 35 36 16 37 38 18 19 21 40 22 41 21 22 42 43 24 44 45 46 47 48 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 43 44 45 46 47 48 4.5981 2.866 4.5981 5.4071 4.0981 3.7891 2.866 5.6859 5.0981 6.3582 5.2791 6.6804 4.5981 6.5661 3.732 3.732 2.866 3.732 2 2.866 3.732 2 2 2 6.0503 6.9778 6.4444 5.8455 5.027 4.7127 6.6156 7.297 6.7452 5.9596 6.695 7.1725 3.52 3.1215 2.3291 4.269 1.4631 4.269 1.4631 1.788 1.3894 1.38 2 2.62 1.6193 -4.3807 -0.3807 3.2071 4.1581 3.2071 -0.3807 4.9672 4.1581 2.8981 5.8807 4.8626 2.6193 1.9199 1.1193 0.1193 -1.3807 -1.8807 -1.8807 -3.3807 -2.8807 -2.8807 -4.8807 -5.8807 5.4688 2.9197 3.512 6.1329 6.4471 5.6285 4.246 4.7978 5.4792 1.791 1.3135 2.0488 1.7019 1.0116 -0.0707 -1.5707 -1.5707 -3.1907 -3.1907 -4.2981 -4.9884 -5.8807 -6.5007 -5.8807 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 17 17 18 19 20 20 9 13 6 9 13 18 19 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00040000000000000000000000000016000000030000000000000000001C000001E04180000000D0CE5D306B3D687CC1408AA002772740092D80B6122B01DC8003E6C888C2E22C4B99B863828E4DC13C8E807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-ethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)thio]-N-p-phenetyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H24N4O2S/c1-5-21-16(12(3)4)19-20-17(21)24-11-15(22)18-13-7-9-14(10-8-13)23-6-2/h7-10,12H,5-6,11H2,1-4H3,(H,18,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FZQGWGPIMJDNQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.16199719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H24N4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.16199719 24 0 0 0 0 0 0 0 1 -1