20923746 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 17 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 14 15 17 17 19 19 20 20 21 21 22 22 22 23 24 25 26 26 27 27 28 29 30 30 30 24 28 16 23 30 18 9 12 13 14 16 33 18 19 35 10 15 13 41 42 16 31 32 15 17 20 18 21 22 23 26 24 34 25 36 37 38 39 27 25 40 28 43 29 44 29 45 46 47 48 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 42 43 44 45 46 47 48 3.9304 6.3301 5.1506 2.866 6.3301 5.9641 6.7329 4.5981 4.9641 4.6551 7.2242 6.5519 6.2731 6.3262 5.4641 6.1452 6.914 5.4641 4.5981 5.3317 6.5072 7.9085 3.732 4.9249 5.5127 5.4641 3.732 5.4641 4.5981 2 6.9826 7.0659 7.3495 4.9672 4.0611 6.8717 7.8437 8.5251 7.9733 5.2606 7.6849 7.3531 6.001 3.1951 4.5981 1.69 1.4631 2.31 4.951 -5.6555 2.2104 -3.6555 -2.6555 0.3833 2.9149 -2.6555 0.3833 -0.5677 -0.8768 1.1923 -0.5677 3.8284 -1.1555 2.1059 4.6374 -2.1555 -3.6555 3.933 5.551 4.5329 -4.1555 4.8465 5.6555 -4.1555 -5.1555 -5.1555 -5.6555 -4.1555 0.7463 1.539 2.8501 3.4314 -2.3455 6.0526 3.9163 4.4681 5.1495 6.2219 -0.4619 -1.4832 -3.8455 -5.4655 -6.2755 -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 14 14 17 19 19 20 21 23 24 26 27 28 9 13 10 15 15 17 20 21 23 26 24 25 27 25 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07BB00006000000000000000000000000016000000030600000000000000001D000001E02180000000C0EC19E2633F692C80400AA0327727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A874D413D8E84790C0000E04200000020210000840000004042000000000000000 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-(5-chloro-2-methyl-anilino)-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-(5-chloro-2-methylanilino)-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-(5-chloro-2-methylanilino)-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-(5-chloro-2-methylanilino)-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-[(5-chloranyl-2-methyl-phenyl)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-(5-chloro-2-methyl-anilino)-2-keto-ethyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18Cl2N6O3/c1-10-3-4-11(20)7-13(10)23-16(28)9-27-18(22)17(25-26-27)19(29)24-14-8-12(21)5-6-15(14)30-2/h3-8H,9,22H2,1-2H3,(H,23,28)(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DPJSQFSSSJNDPA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.0817438 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18Cl2N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)Cl)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)Cl)NC(=O)CN2C(=C(N=N2)C(=O)NC3=C(C=CC(=C3)Cl)OC)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 2021.05.07 448.0817438 30 0 0 0 0 0 0 0 1 -1