648469 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 16 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 24 24 24 25 25 25 11 18 13 21 23 24 23 8 9 11 7 8 11 10 13 26 27 12 28 29 14 15 16 19 30 20 31 17 32 21 35 23 33 34 22 36 22 37 38 39 25 40 41 42 43 44 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 5.2215 2.6322 7.6172 6.0349 3.8366 4.6456 5.3147 3.732 3.0934 2.866 4.8147 2.866 3.3014 2 3.732 4.2149 4.1104 6.216 2 3.732 3.1322 2.866 6.6227 8.024 9.0185 2.5186 2.7649 2.654 2.2554 1.4631 4.269 4.7518 6.1727 6.8176 4.5711 1.4631 4.269 2.88 2.866 8.0672 7.4224 9.0833 9.6351 8.9537 1.7376 3.0066 2.8602 3.5647 0.6162 -0.7851 -0.0419 -0.3783 1.2853 -0.8783 0.8241 -1.8783 2.2635 -2.3783 -2.3783 2.6702 3.6647 1.8422 -3.3783 -3.3783 3.8726 -3.8783 2.7557 3.7738 3.8783 1.5176 0.7595 -0.2957 -0.986 -2.0683 -2.0683 2.3602 1.2237 1.6922 4.0796 -3.6883 -3.6883 4.439 -4.4983 4.3923 3.9238 3.2617 3.9431 4.4949 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 7 12 12 13 14 15 16 17 19 20 13 21 8 11 7 8 11 14 15 16 19 20 17 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000016240000030000000000000000001F000001E04080000000C04E5DB06B31C870C1448AA02AAF2AC0092D80B6420B01DC801BE0CC88E2E3284BD3B873928E4C81398A9879891820E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[5-benzyl-4-(2-furylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-(2-furanylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[4-(furan-2-ylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-benzyl-4-(2-furfuryl)-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-10H,2,11-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDYACTMRIWVWLF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CSC1=NN=C(N1CC2=CC=CO2)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CSC1=NN=C(N1CC2=CC=CO2)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.11471265 25 0 0 0 0 0 0 0 1 -1