20923691 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 49 50 51 52 17 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 17 17 18 18 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 29 30 30 30 31 31 31 26 20 30 16 25 31 19 9 12 13 15 16 34 18 19 35 10 14 13 43 44 16 32 33 14 19 17 21 23 24 20 22 27 26 36 25 37 28 38 39 40 41 29 28 29 42 45 46 47 48 49 50 51 52 1 1 1 2 1 1 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 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 42 43 44 45 46 47 48 49 50 51 52 3.9304 2.866 5.1506 6.3301 6.3301 5.9641 6.7329 4.5981 4.9641 4.6551 7.2242 6.5519 6.2731 5.4641 6.3262 6.1452 6.914 4.5981 5.4641 3.732 5.3317 5.4641 6.5072 7.9085 5.4641 4.9249 3.732 5.5127 4.5981 2 6.3301 6.9826 7.0659 7.3495 4.0611 4.9672 6.001 6.8717 7.8437 8.5251 7.9733 3.1951 7.6849 7.3531 5.2606 4.5981 1.69 1.4631 2.31 5.7101 6.3301 6.9501 5.451 -3.1555 2.7104 -5.1555 -2.1555 0.8833 3.4149 -2.1555 0.8833 -0.0677 -0.3768 1.6923 -0.0677 -0.6555 4.3284 2.6059 5.1374 -3.1555 -1.6555 -3.6555 4.433 -3.6555 6.051 5.0329 -4.6555 5.3465 -4.6555 6.1555 -5.1555 -3.6555 -6.1555 1.2463 2.039 3.3501 -1.8455 3.9314 -3.3455 6.5526 4.4163 4.9681 5.6495 -4.9655 0.0381 -0.9832 6.7219 -5.7755 -3.1186 -3.9655 -4.1925 -6.1555 -6.7755 -6.1555 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 13 15 15 17 18 18 20 21 22 23 25 26 27 9 13 10 14 14 17 21 23 20 22 27 26 25 28 29 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 629 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E02180000000C0EC19E2633F692C80400AA0327727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A876D41BD8E847D0D0030E05000002020210000A00000404042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(5-chloro-2-methyl-anilino)-2-oxo-ethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-<I>N</I>-(2,5-dimethoxyphenyl)triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-1-[2-[(5-chloranyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-N-(2,5-dimethoxyphenyl)-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(5-chloro-2-methyl-anilino)-2-keto-ethyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21ClN6O4/c1-11-4-5-12(21)8-14(11)23-17(28)10-27-19(22)18(25-26-27)20(29)24-15-9-13(30-2)6-7-16(15)31-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QFBLCLSPMDAGET-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.1312809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21ClN6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.9 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)OC)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)OC)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.1312809 31 0 0 0 0 0 0 0 1 -1