46500335 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 16 8 8 7 7 7 7 7 7 7 7 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 2 2 3 4 4 4 5 6 7 7 7 8 9 10 10 10 11 12 12 13 13 13 14 15 15 15 16 19 19 19 20 21 21 22 23 23 23 24 20 24 8 9 17 5 12 16 6 14 11 17 30 16 18 18 36 37 22 13 14 15 25 26 17 27 28 29 18 20 21 23 22 24 31 32 33 34 35 38 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 11 -1 7 22 20 32 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 2.309 5.2589 2.6766 4.7589 5.5679 5.2589 4.0778 5.5679 4.2589 2.9988 3.4901 3.9499 2.9988 4.2589 2.2557 4.7589 3.6711 3.9499 3.618 3.309 2.809 3.8968 4.5691 2 2.5103 3.2899 2.6705 1.7949 1.8408 4.6944 2.809 4.5134 4.7607 5.1588 4.3775 2.5381 2.8699 1.4103 3.3965 -4.9353 -0.1532 -2.3965 -1.8087 -0.8576 0.8649 -3.9843 -4.9353 -3.6753 1.6739 -1.8087 -2.1177 -0.8576 -1.4486 -3.3965 -0.0486 -3.9843 4.3476 3.3965 4.9353 2.5875 4.6566 4.3476 -2.4994 -2.6652 -0.9878 -1.0337 -1.9093 0.9297 5.5553 2.6523 4.0669 4.8482 5.2462 -4.0901 -3.0688 4.5391 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 6 8 9 12 16 19 19 21 20 24 8 9 5 12 6 14 16 18 14 18 20 21 24 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 481 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C073F000400000000000000000000000000162C4800000000000000000000001F800001E041C0000000C08C5DE04B3B1927A0008AF03377376009304A42718107F9819B054DA88607AE0D910940180608882E8C9661800000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(3-methyl-2-thienyl)methyleneamino]triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(3-methyl-2-thiophenyl)methylideneamino]-4-triazolecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-<I>N</I>-[(<I>E</I>)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-aminofurazan-3-yl)-5-ethyl-N-[(E)-(3-methyl-2-thienyl)methyleneamino]triazole-4-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14N8O2S/c1-3-8-10(16-20-21(8)12-11(14)18-23-19-12)13(22)17-15-6-9-7(2)4-5-24-9/h4-6H,3H2,1-2H3,(H2,14,18)(H,17,22)/b15-6+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NLSIFVLQIHBLQI-GIDUJCDVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.09604289 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14N8O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.37 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(N=NN1C2=NON=C2N)C(=O)NN=CC3=C(C=CS3)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(N=NN1C2=NON=C2N)C(=O)N/N=C/C3=C(C=CS3)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.09604289 24 0 0 0 1 1 0 0 1 -1