644610 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 50 16 8 8 8 8 7 7 7 7 6 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 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 13 14 14 15 15 16 16 16 17 17 18 18 18 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 12 16 13 20 14 21 22 29 19 10 11 12 8 11 12 18 19 42 13 31 32 14 15 33 34 17 35 19 36 37 20 40 22 38 39 41 23 24 25 27 43 28 44 26 45 29 46 30 47 30 48 49 50 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 43 44 45 46 47 48 49 50 4.8198 6.1307 2.866 5.2752 5.9954 4.5411 2.923 3.232 4.5942 5.4921 3.732 4.232 6.2353 3.732 7.2134 4.4131 7.7134 5.1819 5.0009 7.0443 2.866 4.7752 3.732 2 3.797 3.6925 3.732 2 4.6061 2.866 5.2011 5.9807 3.9441 4.3426 7.4656 3.9824 3.8991 5.6126 5.6959 8.33 7.1732 3.9775 4.269 1.4631 3.3363 3.1556 4.269 1.4631 4.735 2.866 0.44 0.0346 -3.4078 5.6647 2.058 -1.3201 -1.3201 -0.369 3.0761 -1.6291 -1.9078 -0.369 -0.96 -2.9078 -1.1679 1.3536 -0.3018 3.8851 2.1626 0.4413 -4.4078 4.7987 -4.9078 -4.9078 5.0066 6.0011 -5.9078 -5.9078 6.4078 -6.4078 -2.1765 -2.0108 -3.4905 -2.8002 -1.7343 1.7996 1.0068 3.4391 4.2318 -0.237 1.0478 3.1409 -4.5978 -4.5978 4.5917 6.3111 -6.2178 -6.2178 7.0143 -7.0278 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 7 7 8 13 15 17 21 21 22 23 24 25 26 27 28 13 20 22 29 11 12 8 11 12 15 17 20 23 24 25 27 28 26 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80040000000000000000000000000016244800030000000000000000001FC00001E04180000000804E5D306B11687CC1448AA00AB72B40492D80B6420B01DC8819E0CC88E2E3284BD3B873928E4DE1398A9879851020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-furylmethyl)-2-[[4-(2-furylmethyl)-5-(phenoxymethyl)-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-(2-furanylmethyl)-2-[[4-(2-furanylmethyl)-5-(phenoxymethyl)-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>-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-furfuryl)-2-[[4-(2-furfuryl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N4O4S/c26-20(22-12-17-8-4-10-27-17)15-30-21-24-23-19(14-29-16-6-2-1-3-7-16)25(21)13-18-9-5-11-28-18/h1-11H,12-15H2,(H,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TYVHUMIIWNNPJR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.12052631 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NCC4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NCC4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.12052631 30 0 0 0 0 0 0 0 1 -1