60159911 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 17 17 16 8 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 1 1 1 1 1 1 1 1 1 1 1 7 -1 10 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 14 14 14 15 15 16 17 18 18 19 20 20 22 22 22 24 24 25 25 26 27 27 30 26 28 16 29 21 22 21 23 10 10 20 23 36 15 13 29 40 29 30 30 17 18 21 16 17 19 31 19 32 33 24 25 23 34 35 26 37 27 38 28 28 39 41 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 7.9128 9.6448 4.4487 7.9128 8.7788 7.9128 7.0468 5.3147 9.6448 6.1808 3.4782 2.6691 2.5 7.0468 6.1808 5.3147 7.0468 6.1808 5.3147 9.6448 7.9128 8.7788 8.7788 8.7788 10.5109 8.7788 10.5109 9.6448 3.5827 2 7.5837 6.1808 4.7778 9.3894 8.9909 10.1818 8.2419 11.0478 11.0478 3.9389 1.3834 -4.25 -5.25 3.75 0.75 2.25 -1.25 5.25 5.25 -1.25 4.75 2.2555 3.6567 2.0476 2.25 3.75 3.25 3.25 1.75 2.25 -2.25 1.75 0.25 -0.75 -2.75 -2.75 -3.75 -3.75 -4.25 3.25 2.9136 3.56 1.13 1.94 0.1423 0.8326 -0.94 -2.44 -2.44 -4.06 1.8406 2.9784 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 14 15 15 16 18 20 20 24 25 26 27 13 29 29 30 30 17 18 16 17 19 19 24 25 26 27 28 28 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 642 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB80046000000000000000000000000016000000030600000000000000001D000001E061C0000000C0AA1D82635D986FB5408AB0225D37F0292520BF58F902DEA5D486ECA8A2E32E1B79D87310864D401D8E987BCC8208E10004040020001042000808004000208000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3,4-dichloroanilino)-2-oxo-ethyl] 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoic acid [2-(3,4-dichloroanilino)-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3,4-dichloroanilino)-2-oxoethyl] 3-nitro-4-(1<I>H</I>-1,2,4-triazol-5-ylsulfanyl)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3,4-dichloroanilino)-2-oxoethyl] 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dichlorophenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoic acid [2-(3,4-dichloroanilino)-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11Cl2N5O5S/c18-11-3-2-10(6-12(11)19)22-15(25)7-29-16(26)9-1-4-14(13(5-9)24(27)28)30-17-20-8-21-23-17/h1-6,8H,7H2,(H,22,25)(H,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YJGVASSMHKTNAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.9857950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11Cl2N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1C(=O)OCC(=O)NC2=CC(=C(C=C2)Cl)Cl)[N+](=O)[O-])SC3=NC=NN3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1C(=O)OCC(=O)NC2=CC(=C(C=C2)Cl)Cl)[N+](=O)[O-])SC3=NC=NN3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 168 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.9857950 30 0 0 0 0 0 0 0 1 -1