20853682 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 17 9 8 8 8 7 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 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 17 17 18 19 19 20 20 21 21 22 23 24 24 25 26 26 27 27 28 29 29 29 22 23 18 29 15 16 9 12 13 16 17 32 15 19 33 10 14 13 35 36 15 30 31 14 16 18 20 21 23 24 22 34 25 37 25 26 27 38 39 28 40 28 41 42 43 44 45 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 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 6.3301 7.9085 2.866 5.1506 6.3301 5.9641 4.5981 6.7329 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 6.1452 5.4641 4.5981 3.732 6.3262 5.4641 3.732 5.4641 6.914 5.3317 4.5981 6.5072 4.9249 5.5127 2 6.9826 7.0659 4.0611 7.3495 6.001 7.6849 7.3531 3.1951 4.9672 4.5981 6.8717 4.3083 5.2606 1.69 1.4631 2.31 -5.6555 4.5329 -3.6555 2.2104 -2.6555 0.3833 -2.6555 2.9149 0.3833 -0.5677 -0.8768 1.1923 -0.5677 -1.1555 2.1059 -2.1555 -3.6555 -4.1555 3.8284 -4.1555 -5.1555 -5.1555 4.6374 3.933 -5.6555 5.551 4.8465 5.6555 -4.1555 0.7463 1.539 -2.3455 2.8501 -3.8455 -0.4619 -1.4832 -5.4655 3.4314 -6.2755 6.0526 4.9113 6.2219 -3.6186 -4.4655 -4.6925 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 13 17 17 18 19 19 20 21 22 23 24 26 27 9 13 10 14 14 18 20 21 23 24 22 25 25 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB10004000000000000000000000000016000000030600000000000000001D000001F0218000000080EC1962E33F692C80400AA0127727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A874D413D8E8479040000000200000020010000040000004002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-(2-fluoroanilino)-2-oxo-ethyl]triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(2-fluoroanilino)-2-oxoethyl]-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-<I>N</I>-(5-chloro-2-methoxyphenyl)-1-[2-(2-fluoroanilino)-2-oxoethyl]triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(2-fluoroanilino)-2-oxoethyl]triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-(2-fluoroanilino)-2-keto-ethyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16ClFN6O3/c1-29-14-7-6-10(19)8-13(14)23-18(28)16-17(21)26(25-24-16)9-15(27)22-12-5-3-2-4-11(12)20/h2-8H,9,21H2,1H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HOXLBFIIDGSPGC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.0956442 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16ClFN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=CC=C3F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=CC=C3F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.0956442 29 0 0 0 0 0 0 0 1 -1