9585798 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 35 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 14 16 17 18 18 18 13 12 18 7 15 17 5 15 23 16 8 15 25 26 17 10 11 16 13 19 14 20 13 14 21 22 24 27 28 29 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 -1 4 16 9 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 2 3.732 6.3776 4.5981 4.5981 5.5686 6.5856 6.5468 3.732 2.866 4.5981 3.732 2.866 4.5981 5.4641 3.732 7.0468 4.5981 2.3291 5.135 5.135 3.1951 4.0611 7.6634 7.1752 6.1248 4.2881 5.135 4.9081 -2.3512 -3.3512 2.242 2.1488 1.1488 3.6433 1.2639 3.8512 -0.3512 -0.8512 -0.8512 -2.3512 -1.8512 -1.8512 2.6488 0.6488 2.9852 -3.8512 -0.5412 -0.5412 -2.1612 0.9588 2.4588 2.9204 1.0723 0.849 -4.3882 -4.1612 -3.3143 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 8 9 9 10 11 12 12 15 17 8 15 17 10 11 13 14 13 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 292 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 2 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 00000371C073A00000100000000000000000000000016000000030000000000000000001C000001E0058000001AC04C198063716866A1400A2023063240012080B30A0840DE8002E08B88C2EA284311A80302034C81108AA1780C0000E20000010000004004000002000000800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-(3-bromo-4-methoxy-phenyl)methyleneamino]-1,2,4-triazole-3,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-<I>N</I>-[(<I>E</I>)-(3-bromo-4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N3-[(E)-(3-bromanyl-4-methoxy-phenyl)methylideneamino]-1,2,4-triazole-3,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-1,2,4-triazol-3-yl)-[(E)-(3-bromo-4-methoxy-benzylidene)amino]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H11BrN6O/c1-18-9-3-2-7(4-8(9)11)5-13-15-10-16-14-6-17(10)12/h2-6H,12H2,1H3,(H,15,16)/b13-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFCJTDIGVKDEHX-WLRTZDKTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.01777 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H11BrN6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=NNC2=NN=CN2N)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)/C=N/NC2=NN=CN2N)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.01777 18 0 0 0 1 1 0 0 1 -1