70627256 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 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 31 13 14 11 26 12 25 15 28 18 8 14 16 17 16 17 18 29 30 12 13 19 14 20 15 21 22 23 24 27 18 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 3 12 13 19 1 1 12 4 14 11 20 2 1 13 2 11 15 21 1 1 14 2 7 12 22 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 6.6676 3.0298 1.133 0.4608 4.3031 4.3031 2.2208 3.0298 1.7208 2.9019 1.7208 1.4118 2.7208 2.2208 3.3086 1.4118 2.7208 3.3086 1.1085 1.3148 3.3332 2.7732 2.7514 3.4795 0 1.3852 0.8222 4.6676 3.2663 2.2853 7.6676 3.6034 2.3561 0.596 2.6651 0.7005 6.1872 3.9438 4.5316 5.4827 7.2052 1.405 2.3561 1.405 2.9438 0.596 4.5316 5.4827 6.2917 1.502 2.9684 1.502 3.2253 0.3242 0 2.2502 0.0296 4.34 0.1989 7.7068 7.27 3.6034 8 8 8 8 8 5 5 6 6 7 7 8 9 9 11 12 13 14 8 16 17 16 17 3 4 15 7 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 304 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B800040000000000000000000000000162400000000000000000000000018000001E00180800000814E183060510064816002A000331340010800B1280A01540008800008358020088201E40000F0802130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H12N4O5.ClH/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;/h2-5,8,13-15H,1H2,(H2,9,16);1H/t3-,4-,5-,8-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KAUZKNUXLJKARV-UHSSARMYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0574472 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H13ClN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0574472 18 4 4 0 0 0 0 0 2 -1