69677226 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 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 19 19 19 19 21 21 21 22 22 22 13 14 11 29 12 30 15 32 18 20 8 14 16 17 16 17 18 20 33 12 13 23 14 24 15 25 26 27 28 31 18 20 21 34 35 22 36 37 38 39 40 1 1 1 1 1 1 1 1 2 2 1 1 1 2 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 11 2 13 12 23 2 1 12 3 11 14 24 1 1 13 1 15 11 25 2 1 14 1 12 7 26 2 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 5.0298 3.133 2.4608 6.3031 6.3031 6.4842 4.2208 5.0298 3.7208 4.9019 3.7208 3.4118 4.7208 4.2208 5.3086 3.4118 4.7208 5.3086 5.0829 5.4897 5.6707 5.264 4.0023 3.3148 5.3332 3.6684 4.7514 5.4795 3.3852 2 2.8222 6.6676 4.2853 4.6522 4.5689 6.1014 6.1847 5.8304 5.0118 4.6976 -2.9839 -4.744 -2.6749 -4.6395 0.8472 2.5698 -1.3961 -0.8084 0.1427 1.8653 -3.935 -2.9839 -3.935 -2.3961 -4.744 -0.8084 0.1427 0.9517 3.5878 2.6743 4.3968 5.3104 -4.4874 -2.3716 -3.838 -2.1147 -5.0158 -5.34 -5.3104 -3.0898 -0.9999 -5.1411 1.9301 4.0338 3.2411 3.9509 4.7436 5.5626 5.8768 5.0582 8 8 8 8 8 6 6 5 5 7 7 8 9 9 11 12 13 14 8 16 17 16 17 2 3 15 7 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 422 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B800000000000000000000000000000162400000000000000000000000018000001E00180800000814E18306071006C816002A000331340010800B1280A01540018800008358120088201E40000F1C22930000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butanoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-N-(1-oxobutyl)-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-butanoyl-1-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butanoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butanoyl-1-[(2S,3S,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyryl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H18N4O6/c1-2-3-7(18)14-11(21)10-13-5-16(15-10)12-9(20)8(19)6(4-17)22-12/h5-6,8-9,12,17,19-20H,2-4H2,1H3,(H,14,18,21)/t6-,8-,9-,12-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ASRRAPGOYOTWPF-GTBBIVDNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.12263431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H18N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)NC(=O)C1=NN(C=N1)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)NC(=O)C1=NN(C=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.12263431 22 4 4 0 0 0 0 0 1 -1