4789490 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 16 8 8 7 7 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 13 14 14 14 15 15 17 17 18 18 19 19 20 21 21 22 22 23 13 20 12 16 9 11 12 6 11 24 16 26 8 10 11 30 31 12 13 15 16 18 19 17 25 20 27 21 28 22 29 32 23 33 23 34 35 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 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 3.4782 3.5827 8.7788 5.3147 7.0468 7.9128 5.3147 6.1808 5.3147 4.4487 6.1808 4.4487 3.5827 9.6448 2.6691 8.7788 2 9.6448 10.5109 2.5 10.5109 11.3769 11.3769 7.0468 2.5402 7.9128 1.3834 9.1079 10.5109 4.7778 5.8517 2.2478 10.5109 11.9138 11.9138 -2.0483 0.9462 1.9462 0.9462 0.9462 0.4462 -1.0538 -0.5538 1.9462 -0.5538 0.4462 0.4462 -1.0538 0.4462 -0.647 0.9462 -1.3902 -0.5538 0.9462 -2.2562 -1.0538 0.4462 -0.5538 1.5662 -0.0406 -0.1738 -1.3254 -0.8638 1.5662 2.2562 2.2562 -2.8226 -1.6738 0.7562 -0.8638 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 8 10 13 14 14 15 17 18 19 21 22 13 20 11 12 8 10 11 12 15 18 19 17 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 543 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B00040000000000000000000000000012000000030400000000000000001C000001E04180000000C0885D800B10182620008AC03217230008300802408125FA8192004D88820B2A09D118421007081022889871888008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[4-amino-5-oxo-6-(2-thienyl)-1,2,4-triazin-3-yl]benzohydrazide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(4-amino-5-oxo-6-thiophen-2-yl-1,2,4-triazin-3-yl)benzohydrazide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;-(4-amino-5-oxo-6-thiophen-2-yl-1,2,4-triazin-3-yl)benzohydrazide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(4-amino-5-oxo-6-thiophen-2-yl-1,2,4-triazin-3-yl)benzohydrazide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(4-azanyl-5-oxidanylidene-6-thiophen-2-yl-1,2,4-triazin-3-yl)benzohydrazide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[4-amino-5-keto-6-(2-thienyl)-1,2,4-triazin-3-yl]benzohydrazide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12N6O2S/c15-20-13(22)11(10-7-4-8-23-10)16-18-14(20)19-17-12(21)9-5-2-1-3-6-9/h1-8H,15H2,(H,17,21)(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZAPZGQICSCUJDA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.07424482 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12N6O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)NNC2=NN=C(C(=O)N2N)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)NNC2=NN=C(C(=O)N2N)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.07424482 23 0 0 0 0 0 0 0 1 -1