176407 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 10 11 11 12 12 15 15 16 16 18 19 20 20 21 21 23 23 24 24 25 19 25 22 40 11 13 30 7 14 17 13 14 13 17 18 14 18 17 36 37 11 12 26 27 28 29 15 16 20 31 21 32 19 23 22 33 22 34 24 35 25 38 39 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 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 39 40 13.4488 2.5369 7.7331 10.3312 9.4651 8.5991 11.2774 11.2774 9.4651 6.001 6.8671 5.135 8.5991 10.3312 5.135 4.269 9.4651 11.861 12.861 4.269 3.403 3.403 13.4488 14.3998 14.3998 6.3996 5.6025 6.4685 7.2656 7.7331 5.672 4.269 4.269 2.866 13.2572 8.9282 10.0021 14.9014 14.9014 2 1.154 -0.655 1.345 -0.155 1.345 -0.155 -0.4597 1.1497 -1.655 1.345 0.845 0.845 0.845 0.845 -0.155 1.345 -0.655 0.345 0.345 -0.655 0.845 -0.155 -0.464 -0.155 0.845 1.82 1.82 0.3701 0.3701 1.965 -0.465 1.965 -1.275 1.155 -1.0537 -1.965 -1.965 -0.5194 1.2094 -0.345 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 4 5 5 6 6 7 8 8 12 12 15 16 19 20 21 23 24 19 25 7 14 17 13 14 13 17 18 14 18 15 16 20 21 23 22 22 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 435 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB0000000000000000000000000000001624000003C400000000000005801FC00001E00180800000C04E19B06311686C81640AA02AA72A40492880B2620A01D88A1AE0CD88E2EB286BD3B877928FCD81318B98798D1820E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[7-amino-2-(2-furanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[7-azanyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[[7-amino-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWTBZOIUWZOPFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.12872275 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15N7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.12872275 25 0 0 0 0 0 0 0 1 -1