20923751 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 20 21 21 22 23 23 25 25 26 27 27 28 28 29 30 31 31 31 29 15 23 16 23 19 26 31 24 9 13 17 14 19 35 11 24 25 40 20 17 41 42 19 32 33 18 21 16 18 22 20 34 24 22 36 37 38 39 26 27 28 29 43 30 44 30 45 46 47 48 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 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 2 14.472 14.472 10.0616 4.3511 5.3457 8.3296 10.9277 8.2251 5.1646 7.2469 7.2081 9.1956 11.7937 13.5258 13.5258 7.416 12.6597 10.0616 6.7469 11.7937 12.6597 15.0556 5.7524 4.1701 3.7634 3.5823 2.7688 2.5878 2.181 3.9444 9.5942 8.7971 12.6597 10.9277 11.2568 12.6597 15.5164 15.5164 5.4168 7.6689 6.6185 3.8345 2.5167 1.5644 4.5108 3.6922 3.378 -2.1248 0.6298 -0.9797 -0.6749 1.1113 1.0067 0.3251 0.8251 -0.6695 -0.7158 -0.8774 1.71 0.8251 0.3251 0.3251 -0.6749 0.7318 0.8251 0.3251 -0.0113 -0.6749 -1.1749 -0.1749 0.0932 -0.6113 0.3022 -1.4203 0.4068 -1.3158 -0.4022 2.0248 1.3 1.3 1.4451 1.4451 -0.9849 -1.7949 -0.5897 0.2398 -1.2822 2.1248 1.9015 -1.9867 0.9732 -0.3374 2.277 2.5912 1.7726 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 11 14 14 15 15 16 17 21 25 25 26 27 28 29 9 17 11 20 18 21 16 18 22 20 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 659 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07BB80004000000000000000000000000016240000030600000000000004801D000001E0218000000080EC1962733FE92C80400AA0127727400820C0727B7001CD801AFFEC89F662AC5F3BBB530AA76D41BDEE847B0500300006000020200500000C000040400A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]-N-(5-chloro-2-methoxy-phenyl)triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(5-chloro-2-methoxyphenyl)-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-<I>N</I>-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]-N-(5-chloranyl-2-methoxy-phenyl)-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-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]-N-(5-chloro-2-methoxy-phenyl)triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17ClN6O5/c1-29-13-4-2-10(20)6-12(13)23-19(28)17-18(21)26(25-24-17)8-16(27)22-11-3-5-14-15(7-11)31-9-30-14/h2-7H,8-9,21H2,1H3,(H,22,27)(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IOCIRQOTXHJOEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.0948954 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17ClN6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.8 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=CC4=C(C=C3)OCO4)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=CC4=C(C=C3)OCO4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.0948954 31 0 0 0 0 0 0 0 1 -1