56642881 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 17 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 28 28 29 30 31 33 34 34 34 68 6 6 19 20 23 21 22 24 29 8 31 32 62 12 32 33 11 32 33 63 64 15 16 25 35 17 18 26 36 19 37 38 20 39 40 21 41 42 22 43 44 45 46 47 48 49 50 51 52 27 28 27 29 53 54 55 56 57 58 59 30 31 30 60 61 34 65 66 67 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 -1 8 31 28 61 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 5.6955 6.6579 8.39 7.5239 9.256 7.5239 4.9258 4.0598 2.2803 3.0893 2.1111 2.0723 7.5239 10.988 8.39 6.6579 10.122 10.988 8.39 6.6579 9.256 10.122 7.5239 8.39 7.5239 11.8541 8.39 6.6579 7.5239 6.6579 5.7919 3.1938 1.6111 0.6166 6.987 11.525 9.0005 8.602 6.4458 6.0473 9.7235 10.5205 11.5986 11.2001 8.602 9.0005 6.0473 6.4458 8.6454 9.0439 10.5205 9.7235 8.1439 7.5239 6.9039 11.5441 12.391 12.1641 8.9269 6.121 5.7919 4.0598 1.4827 2.5331 0.6814 0 0.5518 6.6955 0 3.0369 3.0369 7.5369 4.5369 3.5369 6.0369 6.5369 6.4437 5.0424 4.8345 7.4218 9.5369 3.5369 9.0369 9.0369 3.0369 4.5369 8.0369 8.0369 3.5369 5.0369 6.5369 5.0369 10.5369 3.0369 6.0369 6.0369 4.5369 5.0369 6.5369 6.0369 5.7005 5.8051 9.8469 3.8469 8.9293 9.6195 9.6195 8.9293 2.562 2.562 4.4293 5.1195 7.4543 8.1446 8.1446 7.4543 3.6446 2.9543 5.5119 5.5119 10.5369 11.1569 10.5369 2.5 2.7269 3.5739 6.3469 4.7269 7.1569 7.1569 7.6134 7.8367 6.4217 5.8699 5.1884 0 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 23 23 24 24 28 29 32 33 11 32 33 27 28 27 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 00000371F07BF0000400000000000000000000000001600000003C588000000000000001C000001C001C0000000D08C11B0433D0877A5000A3023663670092800B2102A035A80038749A8868A2C0D9D1942008708882C8C8071080000E08008040040200201001008008040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N3-[(E)-[2,4-bis(4-methyl-1-piperidyl)-5-nitro-phenyl]methyleneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N3-[(E)-[2,4-bis(4-methyl-1-piperidinyl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-<I>N</I>-[(<I>E</I>)-[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-N-[(E)-[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N3-[(E)-[2,4-bis(4-methylpiperidin-1-yl)-5-nitro-phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[2,4-bis(4-methylpiperidino)-5-nitro-benzylidene]amino]amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H33N9O2.ClH/c1-15-4-8-28(9-5-15)19-13-20(29-10-6-16(2)7-11-29)21(31(32)33)12-18(19)14-24-26-22-27-25-17(3)30(22)23;/h12-16H,4-11,23H2,1-3H3,(H,26,27);1H/b24-14+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GVQCQRDATWJHAO-SXMBIPSUSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.2523991 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H34ClN9O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)C2=CC(=C(C=C2C=NNC3=NN=C(N3N)C)[N+](=O)[O-])N4CCC(CC4)C.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)C2=CC(=C(C=C2/C=N/NC3=NN=C(N3N)C)[N+](=O)[O-])N4CCC(CC4)C.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.2523991 34 0 0 0 1 1 0 0 2 -1