53300809 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 8 7 7 7 7 7 7 7 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 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 12 9 12 14 5 13 17 7 13 7 18 21 22 22 24 10 13 15 11 25 26 12 27 28 16 29 30 31 32 33 18 34 35 19 36 37 38 39 20 40 41 23 42 43 24 44 45 46 47 48 49 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 9 2 10 13 15 3 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 3.5546 5.3147 7.7115 6.4025 8.0206 3.5827 7.2115 2 6.1237 5.8147 4.8147 4.5057 6.7115 5.3147 7.0748 4.4487 8.2993 4.4487 9.2938 9.8816 3.4782 2.6691 10.8761 2.5 6.4212 5.7499 4.8795 4.2083 5.5268 5.9253 7.2664 7.6645 6.8832 4.2366 3.8381 8.4702 7.7421 4.6608 5.0593 9.1229 9.8511 10.0525 9.3244 3.9389 2.5402 10.8113 11.4927 10.941 2.2478 1.6106 1.3318 1.1106 0.1595 0.1595 -1.6682 -0.4283 -2.0046 1.9196 2.8706 2.8706 1.9196 1.1106 0.3318 2.2286 -0.1682 1.9196 -1.1682 1.815 2.6241 -2.6627 -1.2615 2.5195 -2.8706 2.9995 3.4872 3.4872 2.9995 -0.2508 0.4395 1.6389 2.4202 2.8182 0.4144 -0.2759 2.5156 2.1914 -1.7508 -1.0605 1.2191 1.5433 3.22 2.8959 -3.0776 -0.655 1.9029 2.4547 3.1361 -3.437 8 8 8 8 8 8 8 8 8 3 8 3 3 4 4 5 6 6 8 8 9 21 5 13 7 13 7 21 22 22 24 15 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 435 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA000000000000000000000000000000162C5800000000000000000000001E000001E00080000000C88C183042F90170C1000AA001337740000802F1192A01D400138300080481200C8001400000806028000201C01000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(1-butyltetrazol-5-yl)-1-(3-imidazol-1-ylpropyl)-5-methyl-pyrrolidin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(1-butyl-5-tetrazolyl)-1-[3-(1-imidazolyl)propyl]-5-methyl-2-pyrrolidinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(1-butyltetrazol-5-yl)-1-(3-imidazol-1-ylpropyl)-5-methylpyrrolidin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(1-butyltetrazol-5-yl)-1-(3-imidazol-1-ylpropyl)-5-methylpyrrolidin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(1-butyl-1,2,3,4-tetrazol-5-yl)-1-(3-imidazol-1-ylpropyl)-5-methyl-pyrrolidin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(1-butyltetrazol-5-yl)-1-(3-imidazol-1-ylpropyl)-5-methyl-2-pyrrolidone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H25N7O/c1-3-4-11-23-15(18-19-20-23)16(2)7-6-14(24)22(16)10-5-9-21-12-8-17-13-21/h8,12-13H,3-7,9-11H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NVZLTUOVCUQQFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.21205845 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H25N7O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.42 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C(=NN=N1)C2(CCC(=O)N2CCCN3C=CN=C3)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C(=NN=N1)C2(CCC(=O)N2CCCN3C=CN=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.21205845 24 1 0 1 0 0 0 0 1 -1