27261436 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 9 9 10 11 12 12 13 13 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 25 25 25 26 26 26 22 15 25 17 26 14 7 10 13 12 14 27 8 11 10 34 35 11 14 15 16 18 19 20 17 28 21 22 29 23 30 21 31 32 24 24 33 36 37 38 39 40 41 42 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 2 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 9.1287 2.866 6.3301 6.3301 5.9641 4.5981 4.9641 4.6551 7.2242 6.2731 5.4641 4.5981 6.5519 5.4641 3.732 5.4641 5.4641 7.5464 6.1452 3.732 4.5981 8.1342 6.7329 7.7275 2 6.3301 4.0611 6.001 7.7986 5.5286 3.1951 4.5981 6.4808 7.6849 7.3531 8.0919 1.69 1.4631 2.31 5.7101 6.3301 6.9501 3.6626 -1.7852 -3.7852 -0.7852 2.2536 -0.7852 2.2536 1.3026 0.9936 1.3026 0.7148 -1.7852 3.0626 -0.2852 -2.2852 -2.2852 -3.2852 2.9581 3.9762 -3.2852 -3.7852 3.7671 4.7852 4.6807 -2.2852 -4.7852 -0.4752 -1.9752 2.3917 4.041 -3.5952 -4.4052 5.3516 1.4084 0.3871 5.1823 -1.7483 -2.5952 -2.8222 -4.7852 -5.4052 -4.7852 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 10 12 12 13 13 15 16 17 18 19 20 22 23 7 10 8 11 11 15 16 18 19 20 17 21 22 23 21 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 485 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00004000000000000000000000000016000000030600000000000000001D000001E0218000000080E81962233F692C80400AA0127727400820C272737001C9801A77EC88E666AC5F39B9530A876D41BD8E867D050030001000002020010000200000404002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-(3-chlorophenyl)-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-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-(3-chlorophenyl)-<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-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16ClN5O3/c1-25-12-6-7-14(26-2)13(9-12)20-17(24)15-16(19)23(22-21-15)11-5-3-4-10(18)8-11/h3-9H,19H2,1-2H3,(H,20,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYJXHIMECDIRJO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.0941671 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16ClN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)NC(=O)C2=C(N(N=N2)C3=CC(=CC=C3)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)OC)NC(=O)C2=C(N(N=N2)C3=CC(=CC=C3)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.0941671 26 0 0 0 0 0 0 0 1 -1