86453 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 4 7 7 8 9 9 9 10 10 11 12 12 13 13 15 16 16 17 17 19 20 20 21 21 22 22 24 26 26 26 27 27 27 28 28 28 19 5 6 10 14 23 18 26 25 28 25 11 15 18 16 29 14 14 15 18 23 20 17 19 21 25 22 23 30 24 31 24 32 33 27 34 35 36 37 38 39 40 41 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 2 1 2 1 1 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 7.1279 7.1279 2 3.732 7.1279 7.1279 11.1279 9.6279 4.5981 8.1279 5.5443 5.5443 2.866 6.1279 4.5981 8.6279 9.6279 3.732 8.1279 3.732 10.1279 8.6279 2.866 9.6279 10.1279 2.866 2.866 11.6279 8.4379 3.732 10.7479 8.3179 9.9379 2.2554 2.654 3.486 2.866 2.246 11.091 11.9379 12.1648 -2.183 -0.451 -1.451 1.549 -1.451 0.549 -0.451 0.4151 0.049 -0.451 0.3538 -1.2557 0.049 -0.451 -0.951 -1.317 -1.317 0.549 -2.183 -1.451 -2.183 -3.049 -0.951 -3.049 -0.451 2.049 3.049 -1.317 0.086 -2.071 -2.183 -3.586 -3.586 2.1567 1.4664 3.049 3.669 3.049 -1.627 -1.8539 -1.007 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 11 12 12 13 13 15 16 16 17 19 20 21 22 11 15 18 14 14 15 18 23 20 17 19 21 22 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 668 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C073B9004400000000000000000000000001600000003C400000000000005801F000001F06184000000C0AA19B2A33F89E481402AA0226F26C709AD42B2507A01D9821306ED8882E3AC1FFD98CB5886EC80348E9E798C8208E00000020000200100000004000040020000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid methyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 methyl 3-chloranyl-2-[(5-ethoxy-7-fluoranyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid methyl ester InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 BIKACRYIQSLICJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 429.030995 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C15H13ClFN5O5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 429.810623 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 133 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 429.030995 28 0 0 0 0 0 0 0 1 3