70137059 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 53 53 17 17 16 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 7 8 11 11 12 12 12 13 13 13 14 15 15 16 17 17 19 20 20 21 22 23 24 25 26 26 26 27 27 27 28 28 29 29 29 30 31 32 33 30 31 22 23 9 10 15 27 25 25 18 28 47 14 17 18 18 19 25 19 20 36 34 21 22 26 21 23 35 24 24 37 38 39 40 41 42 43 44 30 31 32 33 34 32 33 45 46 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 3 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 4.7737 1.3096 5.7331 4.001 1.403 4.6821 6.0833 5.7611 0.903 1.903 3.0417 4.001 4.501 3.192 2.269 3.0417 4.001 4.8101 3.501 3.135 3.135 4.8671 4.001 4.8671 5.0888 2.9132 0.5369 3.0417 3.0417 3.9077 2.1756 3.9077 2.1756 3.0417 2.5981 2.269 5.404 4.4722 3.4148 2.5488 2.4117 0.8469 0 0.2269 4.4446 1.6387 3.5786 4 4 10.31 7.31 8.81 14.5714 13.5533 11.5888 7.944 9.676 5 11.31 12.8488 11.8978 8.31 0 10.31 11.8978 12.8488 8.81 9.81 9.81 8.31 8.81 13.6579 13.6579 9.31 4 2 3.5 3.5 2.5 2.5 1 10.12 7.69 8.5 13.7227 14.0223 14.1594 13.2934 9.8469 9.62 8.7731 2.19 2.19 5.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 17 17 20 20 22 23 28 28 29 29 30 31 14 18 18 19 19 21 22 21 23 24 24 30 31 32 33 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB980460300000000000000000000000100000000306000000000000000014000001F06384800000C0E839834B3C683400202B80626627070B204002127001788001C6E8888A622C3D3D3C470086CDE1348D82F90C0000E20004000048000104000800009000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[4-[bis(fluoranyl)methyl]-3-methyl-5-oxidanylidene-1,2,4-triazol-1-yl]-2,4-bis(chloranyl)phenyl]methanesulfonamide;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4-dichloro-5-[4-(difluoromethyl)-5-keto-3-methyl-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H10Cl2F2N4O3S.C7H3I2NO/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;8-5-1-4(3-10)2-6(9)7(5)11/h3-4,10,17H,1-2H3;1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXMWNEMUGCIGKM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 756.81228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13Cl2F2I2N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 758.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 756.81228 34 0 0 0 0 0 0 0 2 -1