60158811 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 51 52 53 54 55 56 57 16 8 8 8 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 1 1 1 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 18 19 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30 2 3 6 14 17 23 17 11 16 12 13 15 10 20 21 10 18 12 17 31 32 33 14 34 35 36 37 18 38 39 19 40 41 20 22 42 43 24 44 45 46 47 48 49 50 25 26 27 51 28 52 29 53 29 54 30 55 56 57 2 2 1 1 1 1 2 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 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 11 6 12 17 31 3 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 51 52 53 54 55 56 57 4.2483 3.2734 3.8144 7.763 6.6831 5.1493 5.6493 4.2399 5.8572 5.0661 6.0503 6.2728 4.6493 4.0258 6.0832 5.1493 6.8321 5.5199 4.2833 4.5203 3.2985 4.2833 8.5448 3.1199 2.1786 3.8828 2 3.7042 2.7628 2.5843 5.9808 6.8314 6.6594 4.7873 4.0907 3.6392 3.4672 6.5866 6.527 5.3614 5.7599 3.7463 4.141 2.6785 3.1939 3.7463 4.8202 8.1582 9.0295 8.9314 1.7056 4.4664 1.4163 4.1772 3.1943 2.4736 1.9742 -2.9065 -3.129 -3.8074 -3.1646 -4.5188 -3.3403 -1.1497 1.5673 1.5189 2.1306 -2.9065 -1.9315 -1.1497 -1.9315 -0.2487 -4.3403 -3.53 0.5775 -4.8403 0.6074 1.9046 -5.8403 -3.7881 2.8886 3.2259 3.5352 4.2098 4.5191 4.8564 5.8403 -3.5226 -2.2005 -1.4468 -0.5452 -0.8807 -1.4468 -2.2005 -0.6107 0.1842 -4.923 -4.2327 -4.5303 0.117 1.9015 1.2935 -6.1503 -6.1503 -4.2728 -4.1747 -3.3034 2.825 3.326 4.419 4.92 5.9511 6.4504 5.7296 8 8 8 8 3 8 8 8 8 8 8 8 8 8 9 9 11 18 24 24 25 26 27 28 10 20 10 18 17 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80040000000000000000000000000016000000030000000058000000001C000001E04084000000C28C5DE06BE8893080402AA0334F74C70C2040431920018D801B874880A602AC0D131952008628000D888071080000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-allyl-1,1-dioxo-5-[[1-(p-tolylmethyl)triazol-4-yl]methyl]-1,2,5-thiadiazepane-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-[(4-methylphenyl)methyl]-4-triazolyl]methyl]-1,1-dioxo-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-[[1-[(4-methylphenyl)methyl]-1,2,3-triazol-4-yl]methyl]-1,1-bis(oxidanylidene)-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-allyl-1,1-diketo-5-[[1-(4-methylbenzyl)triazol-4-yl]methyl]-1,2,5-thiadiazepane-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N5O4S/c1-4-9-25-19(20(26)29-3)15-23(10-11-30(25,27)28)13-18-14-24(22-21-18)12-17-7-5-16(2)6-8-17/h4-8,14,19H,1,9-13,15H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHWLSJTZLKMOLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.17837553 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CN2C=C(N=N2)CN3CCS(=O)(=O)N(C(C3)C(=O)OC)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CN2C=C(N=N2)CN3CCS(=O)(=O)N(C(C3)C(=O)OC)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.17837553 30 1 0 1 0 0 0 0 1 -1